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Journal of Chemical Information and Modeling|May 6, 2024
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) ApproachJuan S Grassano, Ignacio Pickering, Adrian E Roitberg, et al.The Journal of Physical Chemistry Letters|October 11, 2012
An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital MethodNaoya Asada, Dmitri G Fedorov, Kazuo Kitaura, et al.The Journal of Chemical Physics|July 23, 2004
Fast semiempirical calculations for nuclear magnetic resonance chemical shifts: a divide-and-conquer approachBing Wang, Edward N Brothers, Arjan van der Vaart, et al.Journal of Chemical Theory and Computation|June 9, 2020
Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel ProgramMadushanka Manathunga, Yipu Miao, Dawei Mu, et al.Journal of Chemical Information and Modeling|April 29, 2021
Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICKVinícius Wilian D Cruzeiro, Madushanka Manathunga, Kenneth M Merz, et al.Journal of the American Chemical Society|April 3, 2018
The Role of the Active Site Flap in Streptavidin/Biotin Complex FormationNupur Bansal, Zheng Zheng, Lin Frank Song, et al.The Journal of Chemical Physics|September 8, 2011
Pairwise additivity of energy components in protein-ligand binding: the HIV II protease-Indinavir caseMelek N Ucisik, Danial S Dashti, John C Faver, et al.Journal of Chemical Theory and Computation|December 8, 2015
Accurate Atomic and Molecular Calculations without Gradient Corrections: Scaled SVWNV Density FunctionalKevin E Riley, Edward N Brothers, Kenneth B Ayers, et al.Journal of Chemical Information and Modeling|February 4, 2021
Parameterization of Monovalent Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water ModelsArkajyoti Sengupta, Zhen Li, Lin Frank Song, et al.Journal of Chemical Theory and Computation|May 20, 2014
Molecular Dynamics Study of Helicobacter pylori UreaseMona S Minkara, Melek N Ucisik, Michael N Weaver, et al.Pageof 37