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Journal of Chemical Theory and Computation|December 4, 2015
Binding of an RNA pol II Ligand to the WW Domain of Pin1 Using Molecular Dynamics Docking SimulationsChai Ann Ng, Daniel P Oehme, Yusuke Kato, et al.Journal of Chemical Theory and Computation|December 4, 2015
Understanding Rubredoxin Redox Potentials: Role of H-Bonds on Model ComplexesAna Patricia Gámiz-Hernández, Artur S Galstyan, Ernst-Walter KnappJournal of Chemical Theory and Computation|November 28, 2015
Frequency-Dependent Diffusion Constant of Quantum Fluids from Path Integral Monte Carlo and Tikhonov's Regularizing FunctionalPiotr Kowalczyk, Piotr A Gauden, Artur P Terzyk, et al.Journal of Chemical Theory and Computation|November 28, 2015
Topology of the Effectively Paired and Unpaired Electron Densities for Complex Bonding Patterns: The Three-Center Two-Electron Bonding CaseRosana M Lobayan, Roberto C Bochicchio, Alicia Torre, et al.Journal of Chemical Theory and Computation|November 28, 2015
Effect of Force Field Parameters on Sodium and Potassium Ion Binding to Dipalmitoyl Phosphatidylcholine BilayersArnau Cordomí, Olle Edholm, Juan J PerezJournal of Chemical Theory and Computation|November 28, 2015
Protein Backbone Dynamics Simulations Using Coarse-Grained Bonded Potentials and Simplified Hydrogen BondsTap Ha-DuongJournal of Chemical Theory and Computation|November 28, 2015
A Coarse-Grained Model Based on Morse Potential for Water and n-AlkanesSee-Wing Chiu, H Larry Scott, Eric JakobssonJournal of Chemical Theory and Computation|November 28, 2015
Multiple Low-Lying States for Compound I of P450cam and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM CalculationsHui Chen, Jinshuai Song, Wenzhen Lai, et al.Journal of Chemical Theory and Computation|November 28, 2015
Solute Partitioning into Lipid Bilayers: An Implicit Model for Nonuniform and Ordered EnvironmentGiulia Parisio, Alberta FerrariniJournal of Chemical Theory and Computation|November 28, 2015
Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn-Sham Orbitals and the Amount of Nonlocal Hartree-Fock Exchange in Time-Dependent Density Functional TheoryJürgen Plötner, David J Tozer, Andreas DreuwPageof 1,126