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Highly Similar Sequence and Structure Yet Different Biophysical Behavior: A Computational Study of Two Triosephosphate Isomerases JOURNAL ARTICLE published 14 February 2022 in Journal of Chemical Information and Modeling |
Method To Assess Packing Quality of Transmembrane α-Helices in Proteins. 1. Parametrization Using Structural Data JOURNAL ARTICLE published 1 May 2007 in Journal of Chemical Information and Modeling |
Exploration of Enzyme−Ligand Interactions in CYP2D6 & 3A4 Homology Models and Crystal Structures Using a Novel Computational Approach JOURNAL ARTICLE published 1 May 2007 in Journal of Chemical Information and Modeling |
Conformational Sampling for Large-Scale Virtual Screening: Accuracy versus Ensemble Size JOURNAL ARTICLE published 26 October 2009 in Journal of Chemical Information and Modeling |
MolTaut: A Tool for the Rapid Generation of Favorable Tautomer in Aqueous Solution JOURNAL ARTICLE published 10 April 2023 in Journal of Chemical Information and Modeling Research funded by National Natural Science Foundation of China (21933010) |
Development of a Fluctuating Charge Model for Zinc-Containing Metalloproteins JOURNAL ARTICLE published 12 February 2024 in Journal of Chemical Information and Modeling |
D3Rings: A Fast and Accurate Method for Ring System Identification and Deep Generation of Drug-Like Cyclic Compounds JOURNAL ARTICLE published 12 February 2024 in Journal of Chemical Information and Modeling Research funded by National Key Research and Development Program of China (2022YFA1004304) | National Natural Science Foundation of China (82322067,82273851) |
Predicting Protein–Protein Interactions Using Symmetric Logistic Matrix Factorization JOURNAL ARTICLE published 26 April 2021 in Journal of Chemical Information and Modeling Research funded by National Institute of General Medical Sciences (P41 GM103712) |
Characterization of Hydrophilic α-Helical Hot Spots on the Protein–Protein Interaction Interfaces for the Design of α-Helix Mimetics JOURNAL ARTICLE published 25 April 2022 in Journal of Chemical Information and Modeling Research funded by National Cancer Institute (P30-CA76292) |
Issue Editorial Masthead JOURNAL ARTICLE published 12 February 2024 in Journal of Chemical Information and Modeling |
PlayMolecule Viewer: A Toolkit for the Visualization of Molecules and Other Data JOURNAL ARTICLE published 12 February 2024 in Journal of Chemical Information and Modeling Research funded by Ministerio de Ciencia e Innovaci?n (PID2020-116564GB-I00,PTQ2021-011670) | H2020 Research Infrastructures (823712) |
A Molecular Dynamics Simulation Study of the Effects of βGln114 Mutation on the Dynamic Behavior of the Catalytic Site of the Tryptophan Synthase JOURNAL ARTICLE published 12 February 2024 in Journal of Chemical Information and Modeling |
Variability of the DNA Backbone Geometry in DNA–Protein Complexes: Experimental Data Analysis JOURNAL ARTICLE published 27 September 2021 in Journal of Chemical Information and Modeling Research funded by Russian Academy of Sciences (0082-2019-0005) |
Interaction of Asn297-Linked Glycan Ligands with the Fc Fragment of the Immunoglobulin Class G1: A Molecular Dynamics Simulation Study JOURNAL ARTICLE published 12 February 2024 in Journal of Chemical Information and Modeling Research funded by Natural Science Foundation of Hebei Province (B2021109004) | Dezhou University (2019xjrc335,2019xjrc334,2019xgrc46,2019xjrc336,2019xjrc333) | Natural Science Foundation of Shandong Province (ZR2021MB107) | National Natural Science Foundation of China (32171249) |
Structure Comparison of Beta Amyloid Peptide Aβ 1–42 Isoforms. Molecular Dynamics Modeling JOURNAL ARTICLE published 12 February 2024 in Journal of Chemical Information and Modeling Research funded by Russian Science Foundation (19-74-30007) |
Cation–π Interactions Greatly Influence Ion Transportability of the Light-Driven Sodium Pump KR2: A Molecular Dynamics Study JOURNAL ARTICLE published 12 February 2024 in Journal of Chemical Information and Modeling Research funded by Natural Science Foundation of Guangdong Province (2021A1515010068) | College Students' Innovation Training Program of Sun Yat-sen University (202210440) |
Consensus Adaptation of Fields for Molecular Comparison (AFMoC) Models Incorporate Ligand and Receptor Conformational Variability into Tailor-made Scoring Functions JOURNAL ARTICLE published 1 November 2007 in Journal of Chemical Information and Modeling |
CHARMM-GUI Ligand Designer for Template-Based Virtual Ligand Design in a Binding Site JOURNAL ARTICLE published 22 November 2021 in Journal of Chemical Information and Modeling Research funded by National Institutes of Health (GM126140,GM138472) |
QM/MM Modeling Aided Enzyme Engineering in Natural Products Biosynthesis JOURNAL ARTICLE published 28 August 2023 in Journal of Chemical Information and Modeling Research funded by Postdoctoral Research Foundation of China (2020M683144,2020TQ0390) | Special Project for Research and Development in Key areas of Guangdong Province (2022B1111080005) | National Natural Science Foundation of China (21773313,22103098) |
Challenges in Protein QM/MM Simulations with Intra-Backbone Link Atoms JOURNAL ARTICLE published 23 January 2023 in Journal of Chemical Information and Modeling Research funded by Russian Science Foundation (21-74-20113) |