Results for
""Models, Molecular""[mesh_terms]

Nitrogenases-A Tale of Carbon Atom(s).

Yilin Hu, Markus W Ribbe

Angewandte Chemie (International ed. in English) 2018;55(29):8216-26

A revised partiality model and post-refinement algorithm for X-ray free-electron laser data.

Jonathan M Grimes, Nicholas K Sauter, Geoff Sutton, David Ian Stuart, Gwyndaf Evans, Armin Wagner, Johan Hattne, Aaron S Brewster, Helen Mary Ginn

Acta crystallographica. Section D, Biological crystallography 2016;71(Pt 6):1400-10

The Structural Diversity of Encapsulin Protein Shells.

Tobias W Giessen

Chembiochem : a European journal of chemical biology 2024;25(24):e202400535

Steered molecular dynamics simulations of Na+ permeation across the gramicidin A channel.

Zhanwu Liu, Yan Xu, Pei Tang

The journal of physical chemistry. B 2007;110(25):12789-95

Effects of protonation and C5 methylation on the electrophilic addition reaction of cytosine: a computational study.

Lingxia Jin, Wenliang Wang, Daodao Hu, Suotian Min

The journal of physical chemistry. B 2013;117(1):3-12

ImmunoSPdb: an archive of immunosuppressive peptides.

Salman Sadullah Usmani, Piyush Agrawal, Manika Sehgal, Pradeep Kumar Patel, Gajendra P S Raghava

Database : the journal of biological databases and curation 2019;2019():baz012

Recent advancements in understanding the self-assembly of macroions in solution molecular modeling.

Zhuonan Liu, Kun Qian, Tianbo Liu, Mesfin Tsige

Chemical communications (Cambridge, England) 2022;58(87):12151-12159

Identifying key residues for protein allostery through rigid residue scan.

Robert Kalescky, Jin Liu, Peng Tao

The journal of physical chemistry. A 2015;119(9):1689-700

Inferring functional units in ion channel pores via relative entropy.

Gerhard Thiel, Michael Schmidt, Indra Schroeder, Daniel Bauer, Kay Hamacher

European biophysics journal : EBJ 2024;50(1):37-57

Enzymes that catalyse SN2 reaction mechanisms.

David O'Hagan, Jason W Schmidberger

Natural product reports 2010;27(6):900-18

Interpretable drug-target affinity prediction based on pre-trained models' output as embeddings and based on structure-aware cross-attention for feature fusion.

Yafeng Li, Yan Geng, Juanjuan Zhao, Fang Zheng, Zihang Yuan, Yuanchen Gao, Yaheng Li, Yan Qiang

Molecular diversity 2025;29(4):3537-3554

Binuclear metallohydrolases: complex mechanistic strategies for a simple chemical reaction.

Gerhard Schenk, Nataša Mitić, Lawrence R Gahan, David L Ollis, Ross P McGeary, Luke W Guddat

Accounts of chemical research 2013;45(9):1593-603

Distinct dimerization for various alloforms of the amyloid-beta protein: Aβ(1-40), Aβ(1-42), and Aβ(1-40)(D23N).

Sébastien Côté, Rozita Laghaei, Philippe Derreumaux, Normand Mousseau

The journal of physical chemistry. B 2012;116(13):4043-55

ProT-VAE: Protein Transformer Variational AutoEncoder for functional protein design.

Emre Sevgen, Joshua Moller, Adrian Lange, John Parker, Sean Quigley, Jeff Mayer, Poonam Srivastava, Sitaram Gayatri, David Hosfield, Clayton Dilks, Claire Buchanan, Thomas Speltz, Maria Korshunova, Micha Livne, Michelle Gill, Rama Ranganathan, Anthony B Costa, Andrew L Ferguson

Proceedings of the National Academy of Sciences of the United States of America 2025;122(41):e2408737122