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Journal of Chemical Theory and Computation|September 16, 2014
Use of Broken-Symmetry Density Functional Theory To Characterize the IspH Oxidized State: Implications for IspH Mechanism and InhibitionPatrick G Blachly, Gregory M Sandala, Debra Ann Giammona, et al.Journal of Chemical Theory and Computation|September 16, 2014
TRIFORCE: Tessellated Semianalytical Solvent Exposed Surface Areas and DerivativesNils J D Drechsel, Christopher J Fennell, Ken A Dill, et al.Journal of Chemical Theory and Computation|September 16, 2014
Peptide Conformation Analysis Using an Integrated Bayesian ApproachXia Xiao, Neville Kallenbach, Yingkai ZhangJournal of Chemical Theory and Computation|October 21, 2014
Acceleration of Lateral Equilibration in Mixed Lipid Bilayers Using Replica Exchange with Solute TemperingKun Huang, Angel E GarcíaJournal of Chemical Theory and Computation|October 21, 2014
Efficient Maintenance and Update of Nonbonded Lists in Macromolecular SimulationsRezaul Chowdhury, Dmitri Beglov, Mohammad Moghadasi, et al.Journal of Chemical Theory and Computation|October 21, 2014
Dipole Moment and Binding Energy of Water in Proteins from Crystallographic AnalysisA Morozenko, I V Leontyev, A A StuchebrukhovJournal of Chemical Theory and Computation|August 8, 2014
Computationally Efficient Multiconfigurational Reactive Molecular DynamicsTakefumi Yamashita, Yuxing Peng, Chris Knight, et al.Journal of Chemical Theory and Computation|August 8, 2014
A Hybrid Approach for Highly Coarse-grained Lipid Bilayer ModelsAnand Srivastava, Gregory A VothJournal of Chemical Theory and Computation|October 29, 2013
Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and MaterialsJosé Diogo L Dutra, Manoel A M Filho, Gerd B Rocha, et al.Journal of Chemical Theory and Computation|October 29, 2013
The Polarizable Atomic Multipole-based AMOEBA Force Field for ProteinsYue Shi, Zhen Xia, Jiajing Zhang, et al.Pageof 1,126