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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.Scientific Reports|September 12, 2020
Soil erodibility indices under different land uses in Ri-Bhoi district of Meghalaya (India)Manish Olaniya, Pradip Kumar Bora, Susanta Das, 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.RSC Advances|October 27, 2025
Acid-catalysed rearrangement of acyl groups: synthesis of β-d-gluco aminocyclopentitols and carbanucleoside derivativesTapas Halder, Ratul Hore, Susanta Das, 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.Journal of Chemical Theory and Computation|May 8, 2014
Bringing Clarity to the Prediction of Protein-Ligand Binding Free Energies via "Blurring"Melek N Ucisik, Zheng Zheng, John C Faver, et al.JACS Au|November 29, 2024
Mg2+-Ion Dependence Revealed for a BAHD 13-O-β-Aminoacyltransferase from Taxus PlantsAimen Al-Hilfi, Zhen Li, Kenneth M Merz, et al.Pageof 25