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Journal of Chemical Theory and Computation|March 18, 2016
Structure Calculation and Reconstruction of Discrete-State Dynamics from Residual Dipolar CouplingsCasey A Cole, Rishi Mukhopadhyay, Hanin Omar, et al.Journal of Chemical Theory and Computation|February 19, 2016
Parameterization of the DFTB3 method for Br, Ca, Cl, F, I, K, and Na in organic and biological systemsMaximilian Kubillus, Tomáš Kubař, Michael Gaus, et al.Journal of Chemical Theory and Computation|February 19, 2016
Merging metadynamics into hyperdynamics: accelerated molecular simulations reaching time scales from microseconds to secondsKristof M Bal, Erik C NeytsJournal of Chemical Theory and Computation|February 19, 2016
Estimating error in diffusion coefficients derived from molecular dynamics simulationsGaurav Pranami, Monica H LammJournal of Chemical Theory and Computation|February 20, 2016
What Exactly Is the Light Emitter of a Firefly?Yuan-Yuan Cheng, Ya-Jun LiuJournal of Chemical Theory and Computation|February 20, 2016
Large-Scale Quantitative Assessment of Binding Preferences in Protein-Nucleic Acid ComplexesDávid Jakubec, Jirí Hostas, Roman A Laskowski, et al.Journal of Chemical Theory and Computation|December 5, 2015
Derivation of Distributed Models of Atomic Polarizability for Molecular SimulationsIgnacio Soteras, Carles Curutchet, Axel Bidon-Chanal, et al.Journal of Chemical Theory and Computation|December 5, 2015
Many-Body Polarization, a Cause of Asymmetric Solvation of Ions and QuadrupolesAnders Öhrn, Gunnar KarlströmJournal of Chemical Theory and Computation|December 5, 2015
Polarizable Atomic Multipole Solutes in a Generalized Kirkwood ContinuumMichael J Schnieders, Jay W PonderJournal of Chemical Theory and Computation|December 5, 2015
Induced-Polarization Energy Map: A Helpful Tool for Predicting Geometric Features of Anion-π ComplexesDaniel Escudero, Antonio Frontera, David Quiñonero, et al.Pageof 1,126