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Journal of Chemical Theory and Computation|November 16, 2018
BUMPy: A Model-Independent Tool for Constructing Lipid Bilayers of Varying Curvature and CompositionKevin J Boyd, Eric R MayJournal of Chemical Theory and Computation|February 27, 2019
Thermodynamics of Cation Binding to the Sarcoendoplasmic Reticulum Calcium ATPase Pump and Impacts on Enzyme FunctionBin Sun, Bradley D Stewart, Amir N Kucharski, et al.Journal of Chemical Theory and Computation|November 20, 2018
Linear Scaling Pseudo Fermi-Operator Expansion for Fractional OccupationSusan M Mniszewski, Romain Perriot, Emanuel H Rubensson, et al.Journal of Chemical Theory and Computation|November 24, 2018
Structure and Dynamics of Water at the Water-Air Interface Using First-Principles Molecular Dynamics Simulations within Generalized Gradient ApproximationTatsuhiko Ohto, Mayank Dodia, Sho Imoto, et al.Journal of Chemical Theory and Computation|February 15, 2019
Open-Boundary Molecular Mechanics/Coarse-Grained Framework for Simulations of Low-Resolution G-Protein-Coupled Receptor-Ligand ComplexesThomas Tarenzi, Vania Calandrini, Raffaello Potestio, et al.Journal of Chemical Theory and Computation|February 15, 2019
Relative Principal Components Analysis: Application to Analyzing Biomolecular Conformational ChangesMazen Ahmad, Volkhard Helms, Olga V Kalinina, et al.Journal of Chemical Theory and Computation|February 19, 2019
Low-Temperature Quantum Fokker-Planck and Smoluchowski Equations and Their Extension to Multistate SystemsTatsushi Ikeda, Yoshitaka TanimuraJournal of Chemical Theory and Computation|March 9, 2019
Outer Membrane Proteins OmpA, FhuA, OmpF, EstA, BtuB, and OmpX Have Unique Lipopolysaccharide FingerprintsJonathan Shearer, Damien Jefferies, Syma KhalidJournal of Chemical Theory and Computation|February 12, 2021
Efficient Amino Acid Conformer Search with Bayesian OptimizationLincan Fang, Esko Makkonen, Milica Todorović, et al.Journal of Chemical Theory and Computation|February 17, 2021
Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 4. Adaptive QM/MMJia-Ning Wang, Wei Liu, Pengfei Li, et al.Pageof 1,126