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The Journal of Physical Chemistry. B|March 29, 2007
Molecular dynamics study of ethanolamine as a pure liquid and in aqueous solutionEirik F da Silva, Tatyana Kuznetsova, Bjørn Kvamme, et al.The Journal of Physical Chemistry. A|August 30, 2008
MNDO parameters for the prediction of 19F NMR chemical shifts in biologically relevant compoundsDuane E Williams, Martin B Peters, Bing Wang, et al.The Journal of Physical Chemistry. A|May 7, 2014
Adenine formation without HCNKenneth M Merz, Eduardo C Aguiar, Joao Bosco P da SilvaThe 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 the American Chemical Society|June 8, 2012
Wide-open flaps are key to urease activityBenjamin P Roberts, Bill R Miller, Adrian E Roitberg, 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.Pageof 179