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Journal of Chemical Theory and Computation|June 14, 2011
Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-ligand ComplexesJohn C Faver, Mark L Benson, Xiao He, et al.Journal of Medicinal Chemistry|February 4, 2005
Molecular dynamics simulations of the TEM-1 beta-lactamase complexed with cephalothinNatalia Díaz, Dimas Suárez, Kenneth M Merz, et al.Journal of Chemical Theory and Computation|November 13, 2008
Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular PropertiesKevin E Riley, Bryan T Op't Holt, Kenneth M MerzJournal of Chemical Theory and Computation|November 26, 2015
Free Energy-Based Conformational Search Algorithm Using the Movable Type Sampling MethodLi-Li Pan, Zheng Zheng, Ting Wang, et al.Journal of Chemical Theory and Computation|October 23, 2023
Geometry Optimization: A Comparison of Different Open-Source Geometry OptimizersAkhil Shajan, Madushanka Manathunga, Andreas W Götz, et al.Journal of the American Chemical Society|January 16, 2003
Insights into the acylation mechanism of class A beta-lactamases from molecular dynamics simulations of the TEM-1 enzyme complexed with benzylpenicillinNatalia Díaz, Tomás L Sordo, Kenneth M Merz, et al.Journal of Computer-Aided Molecular Design|August 26, 2018
Detailed potential of mean force studies on host-guest systems from the SAMPL6 challengeLin Frank Song, Nupur Bansal, Zheng Zheng, et al.Journal of Chemical Theory and Computation|June 9, 2020
Systematic Parametrization of Divalent Metal Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water ModelsZhen Li, Lin Frank Song, Pengfei Li, et al.Biochemistry|March 6, 2012
Catalytic mechanism of aromatic prenylation by NphBYue Yang, Yipu Miao, Bing Wang, et al.Journal of the American Chemical Society|October 28, 2011
Insight into the cation-π interaction at the metal binding site of the copper metallochaperone CusFDhruva K Chakravorty, Bing Wang, Melek N Ucisik, et al.Pageof 179