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Journal of Chemical Theory and Computation|November 18, 2015
High-Throughput Simulations of Dimer and Trimer Assembly of Membrane Proteins. The DAFT ApproachTsjerk A Wassenaar, Kristyna Pluhackova, Anastassiia Moussatova, et al.Journal of Chemical Theory and Computation|November 18, 2015
Stacking Free Energies of All DNA and RNA Nucleoside Pairs and Dinucleoside-Monophosphates Computed Using Recently Revised AMBER Parameters and Compared with ExperimentReid F Brown, Casey T Andrews, Adrian H ElcockJournal of Chemical Theory and Computation|November 18, 2015
Parametrization of Backbone Flexibility in a Coarse-Grained Force Field for Proteins (COFFDROP) Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of All Possible Two-Residue PeptidesTamara Frembgen-Kesner, Casey T Andrews, Shuxiang Li, et al.Journal of Chemical Theory and Computation|November 18, 2015
Assembly of Stefin B into Polymorphic Oligomers Probed by Discrete Molecular DynamicsMatjaž Žganec, Eva Žerovnik, Brigita UrbancJournal of Chemical Theory and Computation|November 18, 2015
Constant-pH MD Simulations of an Oleic Acid BilayerDiogo Vila-Viçosa, Vitor H Teixeira, António M Baptista, et al.Journal of Chemical Theory and Computation|November 18, 2015
AFFCK: Adaptive Force-Field-Assisted ab Initio Coalescence Kick Method for Global Minimum SearchHuanchen Zhai, Mai-Anh Ha, Anastassia N AlexandrovaJournal of Chemical Theory and Computation|November 18, 2015
Predicting the Sensitivity of Multiscale Coarse-Grained Models to their Underlying Fine-Grained Model ParametersJacob W Wagner, James F Dama, Gregory A VothJournal of Chemical Theory and Computation|November 18, 2015
Orbital Optimization in the Active Space Decomposition ModelInkoo Kim, Shane M Parker, Toru ShiozakiJournal of Chemical Theory and Computation|November 18, 2015
Mechanical Forces Alter Conical Intersections TopologyDaniel Rivero, Alessio Valentini, Miguel Ángel Fernández-González, et al.Journal of Chemical Theory and Computation|November 18, 2015
Two-Dimensional Electronic Spectroscopy of Benzene, Phenol, and Their Dimer: An Efficient First-Principles Simulation ProtocolArtur Nenov, Shaul Mukamel, Marco Garavelli, et al.Pageof 1,139