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Contents 1 Acta Cryst D Acta Crystallographica Section D 2 Acta Cryst F Acta Crystallographica Section F 3 Angew Chem Int Ed ' 4 BAMBEd Biochemistry and Molecular Biology Education 5 BMC Bioorganic & Medicinal Chemistry 6 CHEMBIOINT Chemico-Biological Interactions 7 Cell 8 FEBS Journal 9 FEBS Open Bio 10 FLS Frontiers in Life Science 11 Genes 12 IUCrJ 13 JBIC Journal of Biological Inorganic Chemistry 14 JBSD Journal of Biomolecular Structure and Dynamics 15 JMB Journal of Molecular Biology 16 JMedChem Journal of Medicinal Chemistry 17 JSB Journal of Structural Biology 18 MicroPubl Biol MicroPublication Biology 19 Molecular Cell ' 20 Neuropharmacology 21 PLoS ONE 22 PMC Perspectives in Medicinal Chemistry 23 Protein Science ' 24 Proteins ' 25 Science 26 Structure

Acta Cryst D Acta Crystallographica Section D

1. Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations , Yechun Xu, Minjun Li, Harry Greenblatt, Wuyan Chen, Aviv Paz, Orly Dym, Yoav Peleg, Tiantian Chen, Xu Shen, Jianhua He, Hualiang Jiang, Israel Silman & Joel L Sussman
2. A DNA structural alphabet provides new insight into DNA flexibility, Bohdan Schneider, Paulina Bozikova, Iva Necasova, Petr Cech, Daniel Svozil and Jiri Cerny
3. Structure of the AmyC GH13 alpha-amylase from Alicyclobacillus sp, reveals accommodation of starch branching points in the alpha-amylase family , Jon Agirre, Olga Moroz, Sebastian Meier, Jesper Brask, Astrid Munch, Tine Hoff, Carsten Andersen, Keith S. Wilsona and Gideon J. Davies
4. Structure of ISG15 from the bat species Myotis davidii and the impact of interdomain ISG15 interactions on viral protein engagement , Caroline Langley, Octavia Goodwin, John V. Dzimianski, Courtney M. Daczkowski and Scott D. Pegan
5. The crystal structure of the N-acetylglucosamine 2-epimerase from Nostoc sp. KVJ10 reveals the true dimer, Marie-Josee Haglund Halsør, Ulli Rothweiler, Bjørn Altermark and Inger Lin Uttakleiv Ræder
6. In-house high energy remote SAD-phasing using the magic triangle: how to tackle the P1 low symmetry using multiple orientations on the same human IBA57 crystal to increase multiplicity, Spyridon Gourdoupis, Veronica Nasta, Simone Ciofi-Baffoni, Lucia Banci and Vito Calderone
7. Crystal structures of pyrrolidone-carboxylate peptidase I from Deinococcus radiodurans reveal the mechanism of L-pyroglutamate recognition, Ravindra Makde
8. Crystal structure of the pseudoenzyme PDX1.2 in complex with its cognate enzyme PDX1.3, Graham C. Robinson, Markus Kaufmann, Céline Roux, Jacobo Martinez-Font, Michael Hothorn, Stéphane Thore, and Teresa B. Fitzpatrick
9. The third structural switch in the molecule of archaeal translation initiation factor 2 and its possible role in initiation of GTP hydrolysis and removal of aIF2 from the ribosome, Oleg Nikonov, Olesya Kravchenko, Natalia Nevskaya, Elena Stolboushkina, Maria Garber and Stanislav Nikonov
10. Structural insight into a matured humanized monoclonal antibody HuA21 against HER2-overexpressing cancer cells, Zhenyi Wang, Liansheng Cheng, Gongrui Guo, Baoyun Cheng, Siyi Hu, Hongmin Zhang, Zhongliang Zhu and Liwen Niu
11. Crystal Structure Determination of Pseudomonas stutzeri A1501 endoglucanase Cel5A, Raphael Dutoit, Maud Delsaute, Laetitia Collet, Corinne Vander Wauven, Dany Van Elder, Renaud Berlemont, Aurore Richel, Moreno Galleni and Cedric Bauvois
12. Structural and functional insights into phosphomannose isomerase, Mamata Bangera, Giri Gowda K., S.R. Sagurthi and M.R.N. Murthy
13. Combining rMMS and the Magic Triangle for the efficient structure solution of a bacteriophage P68 lysin, Jia Quyen Truong, Santosh Panjikar, Linda Shearwin, John Bruning and Keith Shearwin
14. Biochemical and structural explorations for α-hydroxyacid oxidases reveal a 4-electron oxidative decarboxylation reaction, Yeh HW, Lin KH, Lyu SY, Li YS, Huang CM, Wang YL, Shih HW, Hsu NS, Wu CJ, Li TL
15. Comparison of a retroviral protease crystallized as a monomer and a dimer, Stanislaw Wosicki, Miroslaw Gilski, Helena Zabranska, Iva Pichova, Mariusz Jaskolski
16. The crystal structure of heme d₁ biosynthesis-associated small c-type cytochrome NirC reveals mixed oligomeric states in crystallo, Thomas Klünemann, Steffi Henke and Wulf Blankenfeldt
17. A Baculoviral System for the Production of Human β-Glucocerebrosidase Enables Atomic Resolution Analysis, Rhianna J. Rowland, Liang Wu, Feng Liu and Gideon J. Davies
18. A new modulated crystal structure of ANS complex of St John's wort Hyp-1 protein with 36 protein molecules in the asymmetric unit of the supercell, Joanna Smietanska, Joanna Sliwiak, Miroslaw Gilski, Zbigniew Dauter, Radoslaw Strzalka, Janusz Wolny, Mariusz Jaskolski
19. Structural evidence for mono- and di-carboxylates binding at pharmacologically relevant extracellular sites of a pentameric ligand gated ion channel, Zaineb Fourati, Ludovic Saugueta, and Marc Delarue
20. Getting the best of ID30B for RT data collection in microchips, Jose A. Gavira, Isaac Rodriguez-Ruiz, Sergio Martinez-Rodriguez, Shibom Basu, Sébastien Teychené, Andrew A. McCarthy and Christoph Mueller-Dieckmann
21. Novel structure of the N-terminal helical domain of BibA, a Group B Streptococcus immunogenic bacterial adhesin, Kartik Manne, Debasish Chattopadhyay, Vaibhav Agarwal, Anna M. Blom, Baldeep Khare, Srinivas Chakravarthy, Chungyu Chang, Hung Ton-That and Sthanam V. L. Narayana
22. Structure of CYRI-B / FAM49B, a key regulator of cellular actin assembly, Elise Kaplan, Rachael Stone, Peter J. Hume, Nicholas P. Greene and Vassilis Koronakis
23. Lattice-translocation defects in some specific crystals of the catalytic head domain of influenza neuraminidase, Linghui Li, Shuliu Dai, George F. Gao and Jiawei Wang
24. Structure of a GH51 α-L-arabinofuranosidase from Meripilus giganteus: Conserved Substrate Recognition from Bacteria to Fungi, Nicholas G.S. McGregor, Johan P. Turkenburg, Kristian B. R. Mørkeberg Krogh, Jens Erik Nielsen, Marta Artola, Keith A. Stubbs, Herman S. Overkleeft and Gideon J. Davies
25. Influence of the presence of the heme cofactor on the JK-loop structure in indoleamine-2,3-dioxygenase-1, Mirgaux Manon, Leherte Laurence and Wouters Johan
26. Statistically correcting dynamical electron scattering improves refinement of protein nanocrystals, including charge refinement of coordinated metals, Thorsten B. Blum, Dominique Housset, Max T.B. Clabbers, Eric van Genderen, Maria Bacia-Verloop, Ulrich Zander, Andrew A. McCarthy, Guy Schoehn, Wai Li Ling, Jan Pieter Abrahams
27. An engineered disulfide bridge traps and validates an outward-facing conformation in a bile acid transporter, Xiaodong Wang, Ying Lyu, Yujia Ji, Ziyi Sun and Xiaoming Zhou
28. The substrate binding in the bile acid transporter ASBT_Yf of Yersinia frederiksenii, Xiaodong Wang, Ying Lyu, Yujia Ji, Ziyi Sun and Xiaoming Zhou
29. Structure of the human factor VIIa/soluble tissue factor with calcium, magnesium and rubidium, K. Vadivel, A. E. Schmidt, D. Cascio, K. Padmanabhan, S. Krishnaswamy, H. Brandstetter and S. P. Bajaj
30. Structure of the unique tetrameric STENOFOLIA homeodomain bound with promoter DNA, Prabhat Kumar Pathak, Fei Zhang, Shuxia Peng, Lifang Niu, Juhi Chaturvedi, Justin Yoshida Elliott, Yan Xiang, Million Tadege, Junpeng Deng
31. A GH13 α-glucosidase from Weissella cibaria uncommonly acts on short-chain maltooligosaccharides, Karan Wangpaiboon, Pasunee Laohawuttichai, Sun-Yong Kim, Tomoyuki Mori, Santhana Nakapong, Rath Pichyangkura, Piamsook Pongsawasdi, Toshio Hakoshima and Kuakarun Krusong
32. Structure of a C1/C4-oxidizing AA9 lytic polysaccharide monooxygenase from the thermophilic fungus Malbranchea cinnamomea, Scott Mazurkewich, Andrea Seveso, Silvia Hüttner, Gisela Brändén, Johan Larsbrink
33. Structural insight into DNA recognition by bacterial transcriptional regulators of the SorC/DeoR family, Marketa Soltysova, Irena Sieglova, Milan Fabry, Jirı Brynda, Jana Skerlova and Pavlına Rezacova
34. Structural and catalytic characterization of Blastochloris viridis and Pseudomonas aeruginosa homospermidine synthases supports the essential role of cation-π interaction, F. Helfrich and Axel J. Scheidig
35. A new inactive conformation of SARS-CoV-2 main protease, Emanuele Fornasier, Maria Ludovica Macchia, Gabriele Giachin, Alice Sosic, Matteo Pavan, Mattia Sturlese, Cristiano Salata, Stefano Moro, Barbara Gatto, Massimo Bellanda and Roberto Battistutta
36. The X-ray crystallography phase problem solved thanks to AlphaFold and RoseTTAFold models: a case study report, Irène Barbarin-Bocahu, Marc Graille
37. Crystal structure of the putative cell wall lipoglycan biosynthesis protein LmcA from Mycobacterium smegmatis, Onisha Patel, Rajini Brammananth, Weiwen Dai, Santosh Panjikar, Ross L. Coppel, Isabelle S. Lucet and Paul K. Crellin
38. Racemic crystal structures of A-DNA duplexes, Pradeep K. Mandal, Gavin W. Collie, Brice Kauffmann and Ivan Huc
39. Structural Visualization of Transient Interactions Between the cis-acting Acyltransferase and Acyl Carrier Protein of Salinomycin Modular Polyketide Synthase, Y. Feng, F. Zhang, S. Huang, Z. Deng, L. Bai and J. Zheng
40. Native glycosylation and binding of the anti-depressant paroxetine in a low-resolution crystal structure of human myeloperoxidase, Lucas Krawczyk, Shubham Semwal, Jalal Soubhye, Salma Lemri Ouadriri, Martine Prévost, Pierre Van Antwerpen, Goedele Roos, & Julie Bouckaert
41. Structural bases for the higher adherence to ACE2 conferred by the SARS-CoV-2 spike Q498Y substitution, Elena Erausquin, Fabian Glaser, Juan Fernández-Recio, Jacinto López-Sagaseta
42. Structural basis for the transformation of traditional medicine berberine by bacterial nitroreductase, Hai-Ying Wen, Li-Bin Pan, Shu-Rong Ma, Xin-Yu Yang, Jia-Chun Hu, Hai-Fan Zhao, Zeng-Qiang Gao, Yu-Hui Dong, Jian-Dong Jiang, Yan Wang and Heng Zhang
43. Structural and functional investigation of the human snRNP assembly factor AAR2 in complex with the PRPF8 RNaseH domain, Marco Preussner, Karine F. Santos, Jonathan Alles, Christina Heroven, Florian Heyd, Markus C. Wahl, Gert Weber
44. Structure of a hydrophobic leucinostatin derivative determined by host lattice display., Cedric Kiss, Flavio M. Gall, Birgit Dreier, Michael Adams, Rainer Riedl, Andreas Plückthun and Peer R. E. Mittl
45. Drosophila melanogaster Frataxin: Protein Crystal and Predicted Solution Structure with Identification of the Fe-Binding Regions, Andria V. Rodrigues, Sharon Batelu, Tiara V. Hinton, John Rotondo, Lindsey Thompson, Joseph S. Brunzelle, Timothy L. Stemmler
46. Structures of permuted halves of a modern ribose binding protein, Florian Michel, Sooruban Shanmugaratnam, Sergio Romero-Romero, Birte Höcker
47. Structure-function studies of a novel laccase-like multicopper oxidase from Thermothelomyces thermophila provide insights into its biological role, Christos Kosinas, Anastasia Zerva, Evangelos Topakas and Maria Dimarogona
48. Atypical Homodimerisation Revealed by the Structure of (S)-Enantioselective Haloalkane Dehalogenase DmmarA from Mycobacterium marinum, Karolina Snajdarova, Sérgio M. Marques, Jiri Damborsky, David Bednar, Martin Marek
49. The impact of molecular variants, crystallization conditions and the space group on ligand-protein complexes: A case study on bacterial phosphotriesterase, Orly Dym, Nidhi Aggarwal, Yacov Ashani, Haim Leader, Shira Albeck, Tamar Unger, Shelly Hamer Rogotner, Israel Silman, Dan S. Tawfik and Joel L. Sussman
50. Characterization of novel mevalonate kinases from the tardigrade Ramazzottius varieornatus and the psychrophilic archaeon Methanococcoides burtonii, Lygie Esquirol, Janet Newman, Tom Nebl, Colin Scott, Claudia Vickers, Frank Sainsbury, Thomas S. Peat
51. Factors affecting macromolecule orientations in thin films formed in cryo-EM, Swati Yadav and Vinothkumar Kutti Ragunath
52. Toward a dependable data set of structures for L-asparaginase, Alexander Wlodawer, Zbigniew Dauter, Jacek Lubkowski, Joanna I. Loch, Dariusz Brzezinski, Miroslaw Gilski, Mariusz Jaskolski
53. Crystal structure of glycerol kinase from Trypanosoma cruzi, a potential molecular target in Chagas disease, Lipinski, Sonani & Dubin
54. Structural analysis of a ligand-triggered intermolecular disulfide switch in a major latex protein from opium poppy, Samuel C. Carr, Peter J. Facchini, Kenneth K.S. Ng
55. Comparison of two crystal polymorphs of NowGFP reveals a new conformational state trapped by crystal packing, Dr Jin Kyun Kim
56. Microcrystal electron diffraction structure of Toll-like-receptor 2 TIR domain-nucleated MyD88 TIR domain higher-order assembly, Li, Pacoste, Gu, Thygesen, Stacey, Ve, Kobe, Xu, & Nanson

Acta Cryst F Acta Crystallographica Section F

1. Structure of recombinant human carboxylesterase 1 isolated from whole cabbage looper larvae , Harry M. Greenblatt, Tamara C. Otto, Melanie G. Kirkpatrick, Elena Kovaleva, Susan Brown, George Buchman, Douglas M. Cerasoli and Joel L. Sussman
2. Crystal structure of ADL1, a plant-specific homologue of the universal diaminopimelate amino transferase enzyme of lysine biosynthesis , Vladimir Sobolev, Marvin Edelman, Orly Dym, Tamar Unger, Shira Albeck, Menny Kirma and Gad Galili
3. Crystal structure and kinetic analyses of a hexameric form of (S)-3-hydroxybutyryl-CoA dehydrogenase from Clostridium acetobutylicum , Mihoko Takenoya, Seiichi Taguchi and Shunsuke Yajima
4. The structure of Mycobacterium tuberculosis HtrA reveals an auto-regulatory mechanism , Arvind Kumar Gupta, Debashree Behera and Balasubramanian Gopal
5. An assessment of three human methylenetetrahydrofolate dehydrogenase/cyclohydrolase ligand complexes following further refinement, Renata V. Bueno, Alice Dawson and William N. Hunter
6. Crystal structure of Type VI immunity protein Tdi1 (Atu4351) from Agrobacterium tumefaciens, Lingling Shi, Zengqiang Gao, Tianyi Zhang, Heng Zhang and Yuhui Dong
7. Substrate analogue complex structure of Mycobacterium tuberculosis decaprenyl diphosphate synthase, Tzu-Ping Ko, Xiansha Xiao, Rey-Ting Guo, Jian-Wen Huang, Weidong Liu, Chun-Chi Chen
8. Crystal structure of phosphoribulokinase from Synechococcus sp. strain PCC 6301, Robert Wilson, Manajit Hayer-Hartl and Andreas Bracher
9. Functional and structural characterization of IdnL7, an adenylation enzyme involved in incednine biosynthesis, Jolanta Cieślak, Akimasa Miyanaga, Makoto Takaishi, Fumitaka Kudo, Tadashi Eguchi
10. Phasing with calcium at home, Shuaiqi Guo, Robert Campbell, Peter L. Davies and John S. Allingham
11. Novel T9 loop interaction of Filamenting Temperature-sensitive mutant Z from Mycobacterium tuberculosis, E. O. Lazo, J. Jakoncic, S. RoyChowdhury, D. Awasthi, I. Ojima
12. Structure of the Ebola virus nucleoprotein - RNA complex, Robert N. Kirchdoerfer, Erica Ollmann Saphire, Andrew B. Ward
13. Crystal Structure of Flavin Dependent Thymidylate Synthase, Thy1, from Thermus thermophilus having an Extra C Terminal Domain, A. Ogawa, G. Sampei and G. Kawai
14. Structure of MP-4 from Mucuna pruriens at 2.22 Å resolution, Abha Jain, Amit Kumar, Meha Shikhi, Ashish Kumar, Deepak T. Nair and Dinakar M. Salunke
15. Structural characterization of the human O-phosphoethanolamine phospho-lyase, Chiara Vettraino, Alessio Peracchi, Stefano Donini, Emilio Parisini
16. Structure of Mycobacterium smegmatis α-maltose-1-phosphate synthase GlgM, Karl Syson, Clare E. M. Stevenson, David M. Lawson and Stephen Bornemann
17. Crystal structure of the extracellular domain of the receptor-like kinase TMK3 from Arabidopsis thaliana, Hong Chen, Yanqiong Kong, Jia Chen, Lan Li, Xiushan Li, Feng Yu, Zhenhua Ming
18. Crystallization and structure of ebselen bound to cysteine 141 of human inositol monophosphatase (IMPase)., Gareth D. Fenn, Helen Waller-Evans, John R. Atack and Benjamin D. Bax
19. Multiple crystal forms of human MacroD2, Sarah Wazir, Mirko M. Maksimainen and Lari Lehtiö
20. High-resolution structure of alcohol dehydrogenase from the bifunctional bacterial enzyme AdhE, Liyana Azmi, Eilis C. Bragginton, Ian T. Cadby, Olwyn Byron, Andrew J. Roe, Andrew L. Lovering and Mads Gabrielsen
21. Using Yeast Surface Display to Engineer a Soluble and Crystallizable Construct of HPK1, Wai L. Lau, Bradley Pearce, Heather Malakian, Iyoncy Rodrigo, Dianlin Xie, Mian Gao, Frank Marsilio, Chiehying Chang, Max Ruzanov, Jodi K. Muckelbauer, John A. Newitt, Dasa Lipovsek and Steven Sheriff
22. Complex structure of acyltransferase VinK and carrier protein VinL with a pantetheine cross-linking probe, Akimasa Miyanaga, Risako Ouchi, Fumitaka Kudo and Tadashi Eguchi
23. Glycogen phosphorylase revisited: extending the resolution of the R- and T-state structures of the free enzyme and in complex with allosteric activators, Demetres D. Leonidas, Spyros E. Zographos, Katerina E. Tsitsanou, Vasiliki T. Skamnaki, George Stravodimos, and Efthimios Kyriakis
24. Microcrystal preparation for serial femtosecond X-ray crystallography of bacterial copper amine oxidase, Takeshi Murakawa, Mamoru Suzuki, Toshi Arima, Michihiro Sugahara, Tomoyuki Tanaka, Rie Tanaka, So Iwata, Eriko Nango, Kensuke Tono, Hideyuki Hayashi, Kenji Fukui, Takato Yano, Katsuyuki Tanizawa, and Toshihide Okajima
25. Crystal structure of betaine aldehyde dehydrogenase from Burkholderia pseudomallei, Dylan K. Beard, Sandhya Subramanian, Jan Abendroth, Thomas E. Edwards, Peter J. Myler, and Oluwatoyin A. Asojo
26. Crystal structure of a putative short-chain dehydrogenase/reductase from Paraburkholderia xenovorans, Jayson Davidson, Kyndall Nicholas, Jeremy Young, Deborah G. Conrady, Stephen Mayclin, Sandhya Subramanian, Bart L. Staker, Peter J. Myler and Oluwatoyin A. Asojo
27. Crystal structure of a hypothetical protein from Giardia lamblia, Dylan Beard, Seonna Bristol, Kayla Cosby, Amber Davis, Courtney Manning, Lionel Perry, Lauren Snapp, Arian Toy, Kayla Wheeler, Jeremy Young, Bart L Staker, David Dranow, Jan Abendroth, Sandhya Subramanian, Thomas E Edwards, Peter J Myler, and Oluwatoyin A. Asojo
28. Structure and activity of a thermally stable mutant of Acanthamoeba Actophorin, Stephen Quirk and Raquel Lieberman
29. Crystal structure determination of the halogenase CtcP from Streptomyces aureofaciens, Lijuan Yin
30. Crystal structures of glutamyl-tRNA synthetase from Elizabethkingia anopheles and E. meningosepticum, Lauryn Brooks, Sandhya Subramanian, David M. Dranow, Stephen J. Mayclin, Peter J. Myler, and Oluwatoyin A. Asojo
31. Bacterial Structural Genomics Target Enabled by Recently Discovered Potent Fungal ACS Inhibitor, Nicholas D. DeBouver, Madison J. Bolejack, Taiwo E. Esan, Damian J. Krysan, Timothy J. Hagen, Jan Abendroth
32. Crystal structure of thermostable acetaldehyde dehydrogenase from the hyperthermophilic archaeon, Sulfolobus tokodaii, Shohei Mine, Makoto Nakabayashi and Kazuhiko Ishikawa
33. Drastic alterations in the loop structure around colchicine upon complex formation with an engineered lipocalin indicate a conformational selection mechanism, Elena Jerschke, Andreas Eichinger and Arne Skerra
34. Structural and biochemical characterization of the M405S variant of Desulfovibrio vulgaris formate dehydrogenase, Guilherme Vilela-Alves, Rita Rebelo Manuel, Neide Pedrosa, Ines A. Cardoso Pereira, Maria Joao Romao and Cristiano Mota
35. Cryo-EM structure and functional analysis of chromatin remodeler RSF, Jiale Zhang, Heyu Zhao, Binqian Zou, Huadong Li, Shuqi Dong, Jiali Guan, Chi Wang, Weijie Li, Yutong Liu, Yingying Chen, Nadia Rasheed and Jun He
36. Ternary structure of Plasmodium vivax N-myristoyltransferase with myristoyl-CoA and inhibitor IMP-0001173, Bolling, Mendez, Taylor, Makumire, Reers, Zigweid, Subramanian, Dranow, Staker, Edwards, Tate, Bell, Myler, Asojo & Chakafana
37. Human TGFβR1 in complex with kinase inhibitor SB505124, Jhon A. Rodriguez Buitrago, Marene Landstrom, Magnus Wolf-Watz

Angew Chem Int Ed '

1. Fine tuning of chlorophyll spectra by protein-induced ring deformation , Dominika Bednarczyk, Orly Dym, Yoav Peleg, Vadivel Prabahar, and Dror Noy

BAMBEd Biochemistry and Molecular Biology Education

1. Acetylcholinesterase: Substrate traffic and inhibition, Mary G. Acheampong, Daviana E. Dueño, Bobby K. Glover, Alafia A. Henry, Randol Mata, Marisa L. VanBrakle, Lars F. Westblade, Joel L. Sussman, Allison L. Granberry
2. Tutorial: How we get the oxygen we breathe, Jaime Prilusky, Eran Hodis
3. Beta‐prime subunit of bacterial RNA polymerase, Catherine Louise Dornfeld, Mark Hoelzer, Steven Forst
4. Deoxyribonucleic Acid (DNA), Adithya Sagar, Karl Oberholser
5. Mammalian serine hydrolases, R. Jeremy Johnson, Andrew Bartels, Rachel Erkilla, Nicole Green, Steven Han Nathaniel Holt Melissa Jones Daniel Lange Kelly Maddalone Joshua Morris Ryan Mughmaw Derek O'Connor Nicole Risselmann Carter Sharp Dominique Stephens Audrey Wright Erica Yothment Gregory Zemtsov
6. Eukaryotic Protein Kinase Catalytic Domain, Alice C. Harmon
7. G‐protein coupled receptors, R. Jeremy Johnson, Jacob Applegarth Steven Bennett Sydney Caskey Connor Coatney Kurt Corsbie Allison Cotter Daniel Cotter Alexis Coulis Heather Hansen Whitney Hart Cutter Koehler Andrew Koelper Stephanie Kuhlman Chandler Mitchell Blake Moskal Olivia Murfield Allie Paton Daniel Schemenauer Brittany Stankavich Clayton Taylor Brent Waibel L. Dean Williams
8. HMG‐CoA reductase, David Canner
9. 3D visualization and annotation of transcription factor–DNA readout modes, Ana Carolina Dantas Machado, Skyler B. Saleebyan, Bailey T. Holmes, Maria Karelina, Julia Tam, Sharon Y. Kim, Keziah H. Kim, Iris Dror, Eran Hodis, Eric Martz, Patricia A. Compeau, Remo Rohs
10. Coiled‐coil structure of keratins, Israel Hanukoglu, Liora Ezra
11. The large ribosomal subunit of Haloarcula marismortui, Wayne A. Decatur
12. Bovine pancreatic ribonuclease a, R. Jeremy Johnson, Mary Andorfer, Ashton Chaffee, Melanie Clark, Nathan Clarke, Grace Douglass, Elizabeth Ellis, Emily Fischer, Carissa Fuller, Lauren Garnett, Lexi Gehring, Laurel Heckman, Daniel Kroupa, Lin Liu, Deanna Proimos, Micah Raebel, Kristyn Shaw, Michael Slack, Diana Trautmann, Ben Trefilek
13. Phosphoinositide 3‐kinase, David Canner
14. Ramachandran plots, Karl Oberholser
15. A practical guide to teaching with Proteopedia, Claudia Castro, R. Jeremy Johnson, Bruno Kieffer, John A. Means, Ann Taylor, Jason Telford, Lynmarie K. Thompson, Joel L. Sussman, Jaime Prilusky, Karsten Theis
16. Ricin, Ann Taylor
17. Rossmann fold: A beta-alpha-beta fold at dinucleotide binding sites, Israel Hanukoglu

BMC Bioorganic & Medicinal Chemistry

1. Identification of novel isocytosine derivatives as xanthine oxidase inhibitors from a set of virtual screening hits , Chandrika B-Rao, Asha Kulkarni-Almeida, Kamlesh V. Katkar, Smriti Khanna, Usha Ghosh, Ashish Keche, Pranay Shah, Ankita Srivastava, Vaidehi Korde, Kumar V. S. Nemmani, Nitin J. Deshmukh, Amol Dixit, Manoja K. Brahma, Umakant Bahirat, Lalit Doshi, Rajiv Sharma, H. Sivaramakrishnan

CHEMBIOINT Chemico-Biological Interactions

1. The four-helix bundle in cholinesterase dimers: structural and energetic determinants of stability, Dana A. Novichkova, Sofya V. Lushchekina, Orly Dym, Patrick Masson, Israel Silman and Joel L. Sussman
2. Molecular Dynamics Simulations of the Interaction of Mouse and Torpedo Acetylcholinesterase with Covalent Inhibitors Explain Their Differential Reactivity: Implications for Drug Design, Nellore Bhanu Chandar, Irena Efremenko, Israel Silman, Jan M. L. Martin, and Joel L. Sussman

Cell

1. Structural linkage between ligand discrimination and receptor activation by type I interferons , Christoph Thomas, Ignacio Moraga, Doron Levin, Peter O. Krutzik, Yulia Podoplelova, Angelica Trejo, Choongho Lee, Ganit Yarden, Susan E. Vleck, Jeffrey S. Glenn, Garry P. Nolan, Jacob Piehler, Gideon Schreiber, K. Christopher Garcia

FEBS Journal

1. Flexible regions govern promiscuous binding of IL-24 to receptors IL-20R1 and IL-22R1, Jiří Zahradník, Lucie Kolářová, Yoav Peleg, Petr Kolenko, Silvie Svidenská, Tatsiana Charnavets, Tamar Unger, Joel L. Sussman, and Bohdan Schneider

FEBS Open Bio

1. Crystal structure of the essential biotin-dependent carboxylase AccA3 from Mycobacterium tuberculosis , Matthew Bennett, Martin Högbom
2. Structural evidence for Arabidopsis glutathione transferase AtGSTF2 functioning as a transporter of small organic ligands , Laziana Ahmad, Elizabeth L. Rylott, Neil C. Bruce, Robert Edwards and Gideon Grogan

FLS Frontiers in Life Science

1. Crystal structure of porcine pancreatic phospholipase A₂ in complex with 2-methoxycyclohexa-2-5-diene-1,4-dione , K. V. Dileep, I. Tintu, P. K. Mandal, P. Karthe, M. Haridas and C. Sadasivan

Genes

1. A DNA Structural Alphabet Distinguishes Structural Features of DNA Bound to Regulatory Proteins and in the Nucleosome Core Particle , Bohdan Schneider, Paulina Bozikova, Petr Cech, Daniel Svozil and Jiri Cerny

IUCrJ

1. A cytosine modification mechanism revealed by the ternary complex structure of deoxycytidylate hydroxymethylase from bacteriophage T4 with its cofactor and substrate, Si Hoon Park, Se Won Suh and Hyun Hyu Song
2. Structure of mammalian plasma fetuin-B and its mechanism of selective metallopeptidase inhibition, Anna Cuppari, Hagen Körschgen, Dirk Fahrenkamp, Carlo Schmitz, Tibisay Guevara, Konstantin Karmilin, Michael Kuske, Mario Olf, Eileen Dietzel, Irene Yiallouros, Daniele de Sanctis, Theodoros Goulas, Ralf Weiskirchen, Willi Jahnen-Dechent, Julia Floehr, Walter Stöcker, Luca Jovine and F. Xavier Gomis-Rüth
3. Determination of the Molecular Basis for Coprogen Import by Gram Negative Bacteria, Rhys Grinter and Trevor Lithgow
4. Room-temperature photo-induced martensitic transformation in a protein crystal, Steven Dajnowicz, Patricia S. Langan, Kevin L. Weiss, Ilia N. Ivanov, and Andrey Kovalevsky
5. The structural characterisation of a glucosylglycerate hydrolase provides insights into the molecular mechanism of mycobacterial recovery from nitrogen starvation, Tatiana Barros Cereija, Susana Alarico, Eva C. Lourenço, José António Manso, M. Rita Ventura, Nuno Empadinhas, Sandra Macedo-Ribeiro and Pedro José Barbosa Pereira
6. Structural insights into conformational switching in latency-associated peptide between TGFβ-1 bound and unbound states, Timothy R. Stachowski, Mary E. Snell, and Edward H. Snell
7. Comparing serial X-ray crystallography and microcrystal electron diffraction (MicroED) as methods for routine structure determination from small macromolecular crystals, Alexander M. Wolff, Iris D. Young, Raymond G. Sierra, Aaron S. Brewster, Michael W. Martynowycz, Eriko Nango, Michihiro Sugahara, Takanori Nakane, Kazutaka Ito, Andrew Aquila, Asmit Bhowmik, Justin T. Biel, Sergio Carbajo, Aina E. Cohen, Saul Cortez, Ana Gonzalez, Tomoya Hino, Dohyun Im, Jake D. Koralek, Minoru Kubo, Tomas S. Lazarou, Takashi Nomura, Shigeki Owada, Avi J. Samelson, Tomoyuki Tanaka, Rie Tanaka, Erin M. Thompson, Henry van den Bedem, Rahel A. Woldeyes, Fumiaki Yumoto, Wei Zhao, Kensuke Tono, Sébastien Boutet, So Iwata, Tamir Gonen, Nicholas K. Sauter, James S. Fraser, Michael C. Thompson
8. Structure of the MICU1-MICU2 heterodimer provides insights into the gatekeeping threshold shift, Jongseo Park, Youngjin Lee, Taein Park, Jung Youn Kang, Sang A. Mun, Minwoo Jin, Jihyeong Yang and Soo Hyun Eom
9. Structural Definition of Polyspecific Compensatory Ligand Recognition by P-glycoprotein, Christina A. Le, Daniel S. Harvey and Stephen G. Aller
10. Structural insights into the effect of active site mutation on carbonic anhydrase catalytic mechanism, Jin Kyun Kim, Cheol Lee, Seon Woo Lim, Jacob T. Andring, Aniruddha Adhikari, Robert McKenna and Chae Un Kim
11. X-ray crystallography studies of RoAb13 bound to PIYDIN, a part of the CCR5 N-terminal domain, Lata Govada, Emmanuel Saridakis, Sean C. Kassen, Ahmad Bin-Ramzi, Rhodri Marc Morgan, Benjamin Chain, John R. Helliwell and Naomi E. Chayen
12. Observation of Substrate Diffusion and Ligand Binding in Enzyme Crystals using High Repetition Rate Mix-and-Inject Serial Crystallography, Suraj Pandey, George Calvey, Andrea M. Katz, Tek Narsingh Malla, Faisal H. M. Koua, Jose M. Martin-Garcia, Ishwor Poudyal, Jay-How Yang, Mohammad Vakili, Oleksandr Yefanov, Kara A. Zielinski, Saša Bajt, Salah Awel, Katerina Dörner, Matthias Frank, Luca Gelisio, Rebecca Jernigan, Henry Kirkwood, Marco Kloos, Jayanath Koliyadu, Valerio Mariani, Mitchell D. Miller, Grant Mills, Garrett Nelson, Jose L. Olmos Jr., Alireza Sadri, Tokushi Sato, Alexandra Tolstikova, Weijun Xu, Abbas Ourmazd, John H. C. Spence, Peter Schwander, Anton Barty, Henry N. Chapman, Petra Fromme, Adrian P. Mancuso, George N. Phillips Jr., Richard Bean, Lois Pollack, Marius Schmidt
13. Crystal structures of PigF, an O-methyltransferase involved in prodigiosin-synthetic pathway, reveal an induce-fit substrates recognition mechanism, Shenshen Qiu, Dongqing Xu, Mengxue Xu, Huan Zhou, Ning Sun, Li Zhang, Mengmeng Zhao, Jianhua He, Tingting Ran, Bo Sun and Weiwu Wang
14. The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (Mpro), Ali Ebrahim, Blake T. Riley, Desigan Kumaran, Babak Andi, Martin R. Fuchs, Sean McSweeneyd, and Daniel A. Keedy
15. Organism Specific Differences in Binding of Ketoprofen to Serum Albumin, Mateusz P. Czub, Alan J. Stewart, Ivan G. Shabalin, and Wladek Minor
16. The ABC Toxin Complex from Yersinia entomophaga Can Package a Cytotoxin Expressed from an “Orphan” Genetic Locus: the Structures of Both the RHS Shell and its Cargo., Jason N. Busby, Sarah Trevelyan, Cassandra L. Pegg, Edward D. Kerr, Benjamin L. Schulz, Irene Chassagnon, Michael J. Landsberg, Mitchell K. Weston, Mark R. H. Hurst, and J. Shaun Lott
17. From X-ray crystallographic structure to intrinsic thermodynamics of protein–ligand binding using carbonic anhydrase isozymes as a model system, Vaida Paketuryte-Latve, Alexey Smirnov, Elena Manakova, Lina Baranauskiene, Vytautas Petrauskas, Asta Zubriene, Jurgita Matuliene, Virginija Dudutiene, Edita Capkauskaite, Audrius Zaksauskas, Janis Leitans, Saulius Grazulis, Kaspars Tars and Daumantas Matulis
18. Crystal structure of a bacterial photoactivated adenylate cyclase determined at room temperature by serial femtosecond crystallography, Kapetanaki et al. & Weik

JBIC Journal of Biological Inorganic Chemistry

1. Crystal structure of the zinc, cobalt and iron containing adenylate kinase from Desulfovibrio gigas: a novel metal containing adenylate kinase from Gram-negative bacteria, A. Mukhopadhyay, A.V. Kladova, S.A. Bursakov, O. Yu. Gavel, J.J. Calvete, V.L. Shnyrov, I. Moura, J.J.G. Moura, M.J. Romão, J. Trincão
2. Structure of Anticancer Ruthenium Half-Sandwich Complex Bound to Glycogen Synthase Kinase 3ß, G. Atilla-Gocumen, L. Di Costanzo, E. Meggers
3. Bacterial ferrochelatase turns human: Tyr13 determines the apparent metal specificity of Bacillus subtilis ferrochelatase , Mattias D. Hansson • Tobias Karlberg • Christopher A. G. So ̈derberg • Sreekanth Rajan • Martin J. Warren • Salam Al-Karadaghi • Stephen E. J. Rigby • Mats Hansson
4. Structural characterization of human S100A16, a low-affinity calcium binder , Elena Babini • Ivano Bertini • Valentina Borsi • Vito Calderone • Xiaoyu Hu • Claudio Luchinat • Giacomo Parigi
5. A Hyperactive Cobalt-Substituted Extradiol-Cleaving Catechol Dioxygenase , Andrew J. Fielding, Elena G. Kovaleva, Erik R. Farquhar, John D. Lipscomb and Lawrence Que
6. Sco Proteins are Involved in Electron Transfer Processes, Lucia Banci, Ivano Bertini, Simone Ciofi-Baffoni, Tatiana Kozyreva, Mirko Mori and Shenlin Wang
7. Structural and kinetic studies of imidazole binding to two members of the cytochrome c6 family reveal an important role for a conserved heme pocket residue , Badri S. Rajagopal, Michael T. Wilson, Derek S. Bendall, Christopher J. Howe and Jonathan A.R. Worrall
8. A hydrogen-bonding network formed by the B10-E7-E11 residues of a truncated hemoglobin from Tetrahymena pyriformis is critical for stability of bound oxygen and nitric oxide detoxification , Jotaro Igarashi, Kazuo Kobayashi and Ariki Matsuoka
9. Protein and metal cluster structure of the wheat metallothionein domain γ-Ec-1. The second part of the puzzle. , Jens Loebus, Estevão A. Peroza, Nancy Blüthgen, Thomas Fox, Wolfram Meyer Klaucke, Oliver Zerbe and Eva Freisinger
10. Crystal structures of the all cysteinyl coordinated D14C variant of Pyrococcus furiosus ferredoxin: [4Fe-4S] <-> [3Fe-4S] cluster conversion , Monika Nøhr Løvgreen, Maja Martic, Michael S. Windahl, Hans E. M. Christensen and Pernille Harris
11. A Cryo-Crystallographic Time Course for Peroxide Reduction by Rubrerythrin from Pyrococcus furiosus , Bret Dillard, Jonathan Demick, Michael Adams and William Lanzilotta
12. ISC-like [2Fe-2S] ferredoxin (FdxB) dimer from Pseudomonas putida JCM 20004: Structural and electron nuclear double resonance characterization , Toshio Iwasaki, Reinhard Kappl, Gerhard Bracic, Nobutaka Shimizu, Daijiro Ohmori and Takashi Kumasaka
13. N-Butylisocyanide Oxidation at the [NiFe₄S₄OH_x]-cluster of CO Dehydrogenase , Jae-Hun Jeoung and Holger Dobbek
14. Multifaceted SlyD from Helicobacter pylori: implication in [NiFe] hydrogenase maturation , Tianfan Cheng, Hongyan Li, Wei Xia and Hongzhe Sun
15. Potent Inhibition of Dinuclear Zinc(II) Peptidase, an Aminopeptidase from Aeromonas proteolytica, by 8-Quinolinol Derivatives: Inhibitor Design Based on Zn2+ Fluorophores, Kinetic, and X-ray Crystallographic Study , Kengo Hanaya, Miho Suetsugu, Shinya Saijo, Ichiro Yamato, and Shin Aoki
16. Laue Crystal Structure of Shewanella oneidensis Cytochrome c Nitrite Reductase from a High-yield Expression System , Matthew Youngblut, Evan T. Judd, Vukica Srajer, Bilal Sayyed, Tyler Goelzer, Sean J. Elliott, Marius Schmidt and A. Andrew Pacheco
17. Peptidylglycine α-Hydroxylating Monooxygenase (PHM)-coordination of peroxide to Cu_M center. Structural and computational study , Katarzyna Rudzka, Diego M. Moreno, Betty Eipper, Richard Mains, Dario A. Estrin and L. Mario Amzel,
18. Solution structure and dynamics of human S100A14 , Ivano Bertini, Valentina Borsi, Linda Cerofolini, Soumyasri Das Gupta, Marco Fragai and Claudio Luchinat
19. Heterometallic [AgFe₃S₄] ferredoxin variants – synthesis, characterization and the first crystal structure of an engineered heterometallic iron-sulfur protein , Maja Martic, Ida Noémi Jakab-Simon, Lærke Tvedebrink Haahr, Wilfred Raymond Hagen and Hans Erik Mølager Christensen
20. The crystal structure of Sporosarcina pasteurii urease in a complex with citrate provides new hints for inhibitor design , Stefano Benini, Paulina Kosikowska, Michele Cianci, Luca Mazzei, Antonio Gonzalez Vara, Łukasz Berlicki, and Stefano Ciurli
21. The mechanism of copper uptake by tyrosinase from Bacillus megaterium , Margarita Kanteev, Mor Goldfeder, Michał Chojnacki, Noam Adir, and Ayelet Fishman
22. The crystal structure of an extracellular catechol oxidase from the ascomycete fungus Aspergillus oryzae , Nina Hakulinen, Chiara Gasparetti, Heidi Kaljunen, Kristiina Kruus, and Juha Rouvinen
23. Selectivity of Ni(II) and Zn(II) binding to Sporosarcina pasteurii UreE, a metallo-chaperone in the urease assembly: a calorimetric and crystallographic study , Barbara Zambelli, Katarzyna Banaszak, Anna Merloni, Agnieszka Kiliszek, Wojciech Rypniewski, Stefano Luciano Ciurli
24. Solution structure and metal ion binding sites of the human CPEB3 ribozyme's P4 domain , Miriam Skilandat, Magdalena Rowinska-Zyrek and Roland K. O. Sigel
25. Synthesis, characterization and binding properties towards CT-DNA and Lipoxygenase, of mixed ligand silver(I) complexes with 2-mercapto-thiazole and its derivatives and triphenylphosphine. , L. Kyros, C.N. Banti, N. Kourkoumelis, M. Kubicki, I. Sainis and S.K. Hadjikakou
26. Fluoride inhibition of Sporosarcina pasteurii urease: structure and thermodynamics , Stefano Benini, Michele Cianci, Luca Mazzei and Stefano Ciurli
27. Aromatic aldehydes at the active site of Aldehyde Oxidoreductase from Desulfovibrio gigas: Reactivity and Molecular Details of the Enzyme-Substrate and Enzyme-Product Interactions , Correia HD, Marangon J, Brondino CD, Moura JJ, Romao MJ, Gonzalez PJ, Santos-Silva T
28. Crystallographic studies of [NiFe]-hydrogenase mutants: towards consensus structures for the elusive unready oxidized states , Anne Volbeda, Lydie Martin, Elodie Barbier, Oscar Gutierrez-Sanz, Antonio L. De Lacey, Pierre-Pol Liebgott, Sebastien Dementin, Marc Rousset, Juan Fontecilla-Camps
29. High-resolution crystal structure of Z-DNA in complex with Cr3+ cations , Pawel Drozdzal, Miroslaw Gilski, Ryszard Kierzek, Lechoslaw Lomozik, Mariusz Jaskolski
30. Structural Characterization of Metal Binding to a Cold-adapted Frataxin , Martín E. Noguera, Ernesto A. Roman, Juan B. Rigal, Alexandra Cousido-Siah, André Mitschler, Alberto Podjarny, and Javier Santos
31. Conformational control of the binding of diatomic gases to cytochrome c’ , Andreea Manole, Demet Kekilli, Dimitri A. Svistunenko, Michael T. Wilson, Paul S. Dobbin, Michael A. Hough
32. Analyzing the Catalytic Role of Active Site Residues in the Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1 , Salette Martinez, Rui Wu, Karoline Krzywda, Veronika Opalka, Hei Chan, Dali Liu, and Richard C. Holz
33. Structural characterization of zinc-bound Zmp1, a zinc-dependent metalloprotease secreted by Clostridium difficile , Jeffrey T. Rubino, Manuele Martinelli, Francesca Cantini, Andrea Castagnetti, Rosanna Leuzzi, Lucia Banci and Maria Scarselli

JBSD Journal of Biomolecular Structure and Dynamics

1. An Insight to the Dynamics of Conserved Water Mediated Salt Bridge Interaction and Inter-Domain Recognition in hIMPDH Isoforms , Hridoy R Bairagya and Bishnu P Mukhopadhyay
2. Elucidation by NMR solution of neurotensin in Small Unilamellar Vesicle environment: molecular surveys for neurotensin receptor recognition , Grégory Da Costa, Arnaud Bondon, Olivier Delalande, Liza Mouret, Jean-Pierre Monti
3. Gating and conduction of nano-channel forming proteins, a computational approach , A.B. Besya, H. Mobasheri, M.R. Ejtehadi
4. Evidence-based docking of the urease activation complex , Rodrigo Ligabue-Braun, Rafael Real-Guerra, Célia Regina Carlini, Hugo Verli
5. Influence of divalent magnesium ion on DNA: molecular dynamics simulation studies , Sanchita Mukherjee and Dhananjay Bhattacharyya
6. Dominant-negative Effects in Prion Diseases: Insights from Molecular Dynamics Simulations on Mouse Prion Protein Chimeras , Xiaojing Cong, Salvatore Bongarzone, Gabriele Giachin, Giulia Rossetti, Paolo Carloni, Giuseppe Legname
7. Protein flexibility and conformational states of Leishmania antigen eIF-4A: Identification of a novel plausible protein adjuvant using comparative genomics and molecular modeling , Ning-Ning Wei, Adel Hamza, Ce Hao, Trudy Johnson-Scalise, Zhilong Xiu, Frederick Naftolin, Chang-Guo Zhan
8. Docking and molecular dynamics studies of peptide inhibitors of ornithine decarboxylase: a rate-limiting enzyme for the metabolism of Fusarium solani , Sanchita, Rashi Chauhan, Garima Soni, Babu Sudhamalla, Ashok Sharma
9. Carbon monoxide binding to the heme group at the dimeric interface modulates structure and copper accessibility in the Cu,Zn superoxide dismutase from Haemophilus ducreyi: in silico and in vitro evidences , Giovanni Chillemi, Serena De Santis, Mattia Falconi, Giordano Mancini, Valentina Migliorati, Andrea Battistoni, Francesca Pacello, Alessandro Desideri, Paola D’Angelo
10. Para-(benzoyl)-phenylalanine as a potential inhibitor against LpxC of Leptospira spp.: Homology modeling, docking and molecular dynamics study , Dibyabhaba Pradhan, Vani Priyadarshini, Manne Munikumar, Sandeep Swargam, Amineni Umamaheswari & Aparna Bitla
11. Drug resistance mechanism of PncA in Mycobacterium Tuberculosis , Vidya Rajendran and Rao Sethumadhavan
12. Analysis of Delta–Notch interaction by molecular modeling and molecular dynamic simulation studies , Riddhi Majumder, Sujata Roy, Ashoke Ranjan Thakur
13. Mechanism of BAG1 repair on Parkinson’s disease-linked DJ1 mutation , Calvin Yu-Chian Chen
14. Traditional Chinese medicine as dual guardians against hypertension and cancer? , Weng Ieong Tou, Calvin Yu-Chian Chen
15. The molecular origin of the MMR-dependent apoptosis pathway from dynamics analysis of MutSα-DNA complexes , Lacramioara Negureanu, Freddie R. Salsbury
16. The extracellular subunit interface of the 5-HT3 receptors: a computational alanine scanning mutagenesis study , Francesca De Rienzo, Arménio J. Moura Barbosa, Marta A.S. Perez, Pedro A. Fernandes, Maria J. Ramos, Maria Cristina Menziani
17. DNA Conformation and Energy in Nucleosome Core: A Theoretical Approach , Davood Norouzi and Farshid Mohammad-Rafiee
18. Molecular modeling study for conformational changes of Sirtuin 2 due to substrate and inhibitor binding , Sugunadevi Sakkiah, Meganathan Chandrasekaran, Yuno Lee, Songmi Kim, Keun Woo Lee
19. Crystal structure of the CN-hydrolase SA0302 from the pathogenic bacterium Staphylococcus aureus belonging to the Nit and NitFhit Branch of the nitrilase superfamily , Roni D. Gordon, Wei Qiu, Vladimir Romanov, Kim Lam, Maria Soloveychik, Diana Benetteraj, Kevin P. Battaile, Yuri N. Chirgadze, Emil F. Pai, and Nickolay Y. Chirgadze
20. Insight into TPMT*23 Mutation Mis-folding Using Molecular Dynamics Simulation and Protein Structure Analysis , Sofiene Larif, Chaker Ben Salem, Zohra Soua, Houssem Hmouda, Kamel Bouraoui
21. Identification of structural motifs in the E2 glycoprotein of Chikungunya involved in virus - host interaction , J. Asnet Mary, R. Paramasivan, B.K. Tyagi, Surender Mohan and R. Shenbagarathai
22. Molecular dynamics simulations of the thermal stability of tteRBP and ecRBP , Xian-li Feng, Xi Zhao, Hui Yu, Tie-dong Sun, Xu-ri Huang
23. Molecular Dynamics Simulation to Investigate the Impact of Disulfide Bond Formation on Conformational Stability of Chicken Cystatin I66Q Mutant , Jianwei He, Linan Xu, Zhiyuan Zou, Nobuhiro Ueyama, Hui Li, Akio Kato, Gary W. Jones, Youtao Song
24. Insights into the drug resistance induced by the BaDHPS mutations: molecular dynamic simulations and MM/GBSA studies , Wen-Ting Chu, Ji-Long Zhang, Qing-Chuan Zheng, Lin Chen, Qiao Xue, and Hong-Xing Zhang
25. Remarkable Disparity in Mechanical Response among the Extracellular Domains of Type I and II Cadherins , Liu Ruchuan, Fei Wu and Jean Paul Thiery
26. Investigation on the Site-Selective Binding of Bovine Serum Albumin by Erlotinib Hydrochloride , Yan Liu, Mingmao Chen, Zhipu Luo, Jingjing Lin, Ling Song
27. Interhelical loops within the bHLH domain are determinant in maintaining TWIST1-DNA complexes , Charlotte Bouard, Raphael Terreux, Jennifer Hope, Julie Anne Chemelle, Alain Puisieux, Stéphane Ansieau, Lea Payen
28. Investigation of Silent Information Regulator 1 (Sirt1) Agonists from Traditional Chinese Medicine , Kuan-Chung Chen, Yi-Ru Jian, Mao-Feng Sun, Tung-Ti Chang, Cheng-Chun Lee & Calvin Yu-Chian Chen
29. Han ethnicity-specific type 2 diabetic treatment from traditional Chinese medicine? , Kuan-Chung Chen, Su-Sen Chang, Fuu-Jen Tsai, Calvin Yu-Chian Chen
30. Conformational dynamics of full-length inducible human Hsp70 derived from microsecond molecular dynamics simulations in explicit solvent , Adrien Nicolaï, Patrice Delarue and Patrick Senet
31. Non-specificity and synergy at the binding site of the carboplatin-induced DNA adduct via molecular dynamics simulations of the MutSα-DNA recognition complex , Lacramioara Negureanu & Freddie Salsbury, Jr
32. Cooperative Stabilization of Zn²⁺: DNA Complexes Through Netropsin Binding in the Minor Groove of FdU-Substituted DNA , Supratim Ghosh, Freddie R. Salsbury Jr., David A. Horita and William H. Gmeiner
33. Probing the Structure of Mycobacterium tuberculosis MbtA: Model Validation Using Molecular Dynamics Simulations and Docking Studies , Lakshmi Maganti, Open Source Drug Discovery Consortium & Nanda Ghoshal
34. Systematic investigation of predicted effect of nonsynonymous SNPs in human prion protein gene: A molecular modeling and molecular dynamics study , Samad Jahandideha & Degui Zhia
35. A Possible Strategy against Head and Neck Cancer: In Silico. Investigation of Three-in-One inhibitors , Yung-An Tsou, Kuan-Chung Chen, Su-Sen Chang, Yeong-Ray Wen, Calvin Yu-Chian Chen
36. Structural Insights into the South African HIV-1 Subtype C Protease: Impact of hinge region dynamics and flap flexibility in drug resistance , Previn Naicker, Ikechukwu Achilonu, Sylvia Fanucchi, Manuel Fernandes, Mahmoud A.A. Ibrahim, Heini W. Dirr, Mahmoud E.S. Soliman, and Yasien Sayed
37. Interaction of Piscidin-1 with Zwitterionic Versus Anionic Membranes: a Comparative Molecular Dynamics Study , Arezoo Rahmanpour; Mohammad Mehdi Ghahremanpour; Faramarz Mehrnejad, Majid Erfani Moghaddam
38. Memory-Enhancement by Traditional Chinese Medicine? , I-Chi Hung, Su-sen Chang, Pei-Chun, Chang, Cheng-Chun Lee, Calvin Yu-Chian Chen
39. The remarkable efficiency of a Pin-II proteinase inhibitor sans two conserved disulfide bonds is due to enhanced flexibility and hydrogen-bond density in the reactive loop , Rakesh S. Joshi, Manasi Mishra, Vaijayanti A. Tamhane, Anirban Ghosh, Uddhavesh Sonavane, C. G. Suresh, Rajendra Joshi, Vidya S. Gupta and Ashok P. Giri
40. Traditional Chinese medicine application in HIV: An in silico study , Hung-Jin Huanga, Yi-Ru Jianb, Calvin Yu-Chian Chen
41. Molecular Mechanism of HIV-1 gp120 Mutations That Reduce CD4 Binding Affinity , Kristin Kassler and Heinrich Sticht

JMB Journal of Molecular Biology

1. Cyt1Aa Toxin: High Resolution Structure Reveals Implications for its Membrane-Perforating Function , Cohen S, Albeck S, Ben-Dov E, Cahan R, Firer M, Zaritsky A, Dym O.
2. Catalytic versatility and backups in enzyme active sites: The case of serum paraoxanase 1 , Moshe Ben-David, Mikael Elias, Jean-Jacques Filippi, Elisabet Dunach, Israel Silman, Joel Sussman and Dan Tawfik, PhD
3. Catalytic metal ion rearrangements underline promiscuity and evolvability of a metalloenzyme , Moshe Ben-­David, Grzegorz Wieczorek, Mikael Elias, Israel Silman, Joel L. Sussman and Dan S. Tawfik

JMedChem Journal of Medicinal Chemistry

1. Structure of estradiol metal chelate and estrogen receptor complex: The basis for designing a new class of SERMs , Min-Jun Li, Harry M. Greenblatt, Orly Dym, Shira Albeck, Adi Pais, Chidambaram Gunanathan, David Milstein, Hadassa Degani, and Joel L. Sussman

JSB Journal of Structural Biology

1. Structural and functional insights into a dodecameric molecular machine – The RuvBL1/RuvBL2 complex , Sabine Gorynia, Tiago M. Bandeiras, Filipa G. Pinho, Colin E. McVey, Clemens Vonrhein, Adam Round, Dmitri I. Svergun, Peter Donner, Pedro M. Matias and Maria Arménia Carrondo

MicroPubl Biol MicroPublication Biology

1. Biochemical and structural characterization of the flavodoxin-like domain of the Schizosaccharomyces japonicus putative tRNAPhe 4-demethylwyosine synthase TYW1 in complex with FMN, Ljiljana Sjekloća, Adrian R. Ferré-D’Amaré
2. Gossypium hirsutum gene of unknown function, Gohir.A02G044702.1, encodes a potential B3 Transcription Factor of the REM subfamily, Michael Allen, Amanda M. Hulse-Kemp, Amanda R. Storm
3. The SSU Processome Component Utp25p is a Pseudohelicase, Rafe Helwer and J. Michael Charette
4. Gossypium hirsutum gene of unknown function, Gohir.A02G039501.1, encodes a potential DNA-binding ALOG protein involved in gene regulation, Jonathan Zirkel, Amanda M. Hulse-Kemp, Amanda R. Storm
5. Gossypium hirsutum gene Gohir.A03G007700.1 encodes a potential VAN3-binding protein with a phosphoinositide-binding site, Emma R. Smith, Lauryn R. Caulley, Amanda M. Hulse-Kemp, Amanda R Storm, Angela K. Stoeckman
6. Quaternary structure analysis of IRE1, Samirul Bashir, Debnath Pal, Ozaira Qadri, Mariam Banday, and Khalid Majid Fazili
7. Gossypium hirsutum gene of unknown function Gohir.A03G0737001 encodes a potential Chaperone-like Protein of protochlorophyllide oxidoreductase (CPP1), Alana N. Osborne, Andrew Osagiede, Amanda R. Storm, Amanda M. Hulse-Kemp, Angela K. Stoeckman
8. Gossypium hirsutum gene of unknown function Gohir.A02G131900 encodes a potential plant-specific, dual-domain exo-1,3-β-glucosidase, Gillian Hernandez, Amanda M Hulse-Kemp, and Amanda R Storm

Molecular Cell '

1. Automated computational design of human enzymes for high bacterial expression and stability , Adi Goldenzweig, Moshe Goldsmith, Shannon E Hill, Or Gertman, Paola Laurino, Yacov Ashani, Orly Dym, Tamar Unger, Shira Albeck, Jaime Prilusky, Raquel L Lieberman, Amir Aharoni, Israel Silman, Joel L Sussman, Dan S Tawfik and Sarel J Fleishman
2. Automated design of efficient and functionally diverse enzyme repertoires , Olga Khersonsky, Rosalie Lipsh, Ziv Avizemer, Yacov Ashani, Moshe Goldsmith, Haim Leader, Orly Dym, Shelly Rogotner, Devin L. Trudeau, Jaime Prilusky, Pep Amengual-Rigo, Victor Guallar, Dan S. Tawfik, and Sarel J. Fleishman

Neuropharmacology

1. Slow-binding inhibitors of acetylcholinesterase of medical interest, Sofya V. Lushchekina and Patrick Masson
2. Computational Studies on Cholinesterases: Strengthening our Understanding of the Integration of Structure, Dynamics and Function, Joel L. Sussman and Israel Silman

PLoS ONE

1. Antiviral Activity of 3(2H)- and 6-Chloro-3(2H)-Isoflavenes against Highly Diverged, Neurovirulent Vaccine-Derived, Type2 Poliovirus Sewage Isolates , Lester M. Shulman, Danit Sofer, Yossi Manor, Ella Mendelson, Jean Balanant, Anna Laura Salvati, Francis Delpeyroux, Lucia Fiore
2. Structural Basis of Enzymatic Activity for the Ferulic Acid Decarboxylase (FADase) from Enterobacter sp. Px6-4 , Wen Gu, Jinkui Yang, Zhiyong Lou, Lianming Liang, Yuna Sun, Jingwen Huang, Xuemei Li, Yi Cao, Zhaohui Meng, Ke-Qin Zhang

PMC Perspectives in Medicinal Chemistry

1. Stereochemical Basis for a Unified Structure Activity Theory of Aromatic and Heterocyclic Rings in Selected Opioids and Opioid Peptides , Joel S. Goldberg

Protein Science '

1. Structural and functional characterization of the interaction of the photosensitizing probe methylene blue with Torpedo californica acetylcholinesterase , Aviv Paz, Esther Roth, Yacov Ashani, Yechun Xu, Valery L. Shnyrov, Joel L. Sussman, Israel Silman, and Lev Weiner
2. The Impact of Crystallization Conditions on Structure-Based Drug Design: a Case Study on the Methylene Blue/Acetylcholinesterase Complex, Orly Dym, Wanling Song, Clifford Felder, Esther Roth, Valery Shnyrov, Yacov, Ashani, Yechun Xu, Robbie P. Joosten, Lev Weiner, Joel L. Sussman, and Israel Silman
3. Torpedo californica acetylcholinesterase is stabilized by binding of a divalent metal ion to a novel and versatile 4D motif, Israel Silman, Valery L. Shnyrov, Yacov Ashani, Esther Roth, Anne Nicolas, Joel L Sussman, and Lev Weiner
4. Why is binding of a divalent metal cation to a structural motif containing four carboxylate residues not accompanied by a conformational change?, Lushchekina, Weiner, Ashani, Emrizal, Firdaus-Raih, Silman & Sussman

Proteins '

1. Protein Stability and in Vivo Concentration of Missense Mutations in Phenylalanine Hydroxylase , Zhen Shi, Jenn Sellers, and John Moult
2. Do ‘Newly Born’ Orphan Proteins Resemble ‘Never Born’ Proteins? A Study Using Three Deep Learning Algorithms , Jing Liu, Rongqing Yuan, Wei Shao, Jitong Wang, Israel Silman and Joel Sussman

Science

1. Structural basis of transcription activation , Yu Feng, Yu Zhang, Richard H. Ebright

Structure

1. Promiscuous Protein Binding as a Function of Protein Stability , Ruth Cohen-Khait, Orly Dym, Shelly Hamer-Rogotner and Gideon Schreiber