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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|August 7, 2019
EnzyDock: Protein-Ligand Docking of Multiple Reactive States along a Reaction Coordinate in EnzymesSusanta Das, Mor Shimshi, Keren Raz, 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.Drug Discovery Today|September 11, 2007
The role of quantum mechanics in structure-based drug designKaushik Raha, Martin B Peters, Bing Wang, 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.ACS Omega|September 29, 2025
Structural Bias Effect On Azidation at C‑1 and C‑2 of Alkyl-3,6-anhydro‑d‑hexofuranosides: Synthetic Approach to Natural Products and DerivativesRatul Hore, Koushik Bit, Rajatava Pan, et al.Pageof 25