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The Journal of Physical Chemistry Letters|June 21, 2022
Primer for Designing Main Protease (Mpro) Inhibitors of SARS-CoV-2Abhishek Thakur, Gaurav Sharma, Vishnu Nayak Badavath, et al.Journal of Chemical Information and Modeling|July 7, 2020
Impact of the Journal of Chemical Information and Modeling Special Issue on Women in Computational ChemistryAngelica Mazzolari, Ariane Nunes-Alves, Habibah A Wahab, et al.Journal of Chemical Theory and Computation|September 22, 2010
Structural Survey of Zinc Containing Proteins and the Development of the Zinc AMBER Force Field (ZAFF)Martin B Peters, Yue Yang, Bing Wang, et al.Journal of Computational Chemistry|March 27, 2002
Computation of the physio-chemical properties and data mining of large molecular collectionsAilan Cheng, David J Diller, Steven L Dixon, et al.Journal of Biomolecular NMR|April 24, 2013
Solution NMR refinement of a metal ion bound protein using metal ion inclusive restrained molecular dynamics methodsDhruva K Chakravorty, Bing Wang, Chul Won Lee, et al.Journal of Chemical Information and Modeling|July 3, 2019
Random Forest Refinement of Pairwise Potentials for Protein-Ligand Decoy DetectionJun Pei, Zheng Zheng, Hyunji Kim, et al.Journal of Computer-Aided Molecular Design|April 6, 2012
Prediction of trypsin/molecular fragment binding affinities by free energy decomposition and empirical scoresMark L Benson, John C Faver, Melek N Ucisik, et al.Journal of Chemical Theory and Computation|July 31, 2024
Simulating Metal-Imidazole ComplexesZhen Li, Subhamoy Bhowmik, Luca Sagresti, et al.Journal of the American Chemical Society|February 27, 2018
Free-Energy-Based Protein Design: Re-Engineering Cellular Retinoic Acid Binding Protein II Assisted by the Moveable-Type ApproachHaizhen A Zhong, Elizabeth M Santos, Chrysoula Vasileiou, et al.Journal of the American Chemical Society|December 11, 2012
Energetics of zinc-mediated interactions in the allosteric pathways of metal sensor proteinsDhruva K Chakravorty, Trent M Parker, Alfredo J Guerra, et al.Pageof 24