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Journal of Chemical Theory and Computation|February 4, 2012
Structural Anisotropy in Polar Fluids Subjected to Periodic Boundary ConditionsJoakim Stenhammar, Gunnar Karlström, Per LinseJournal of Chemical Theory and Computation|August 4, 2011
Effects of Biomolecular Flexibility on Alchemical Calculations of Absolute Binding Free EnergiesMorgan Lawrenz, Riccardo Baron, Yi Wang, et al.Journal of Chemical Theory and Computation|July 26, 2011
A theoretical study of aqueous solvation of K comparing ab initio, polarizable, and fixed-charge modelsTroy W Whitfield, Sameer Varma, Edward Harder, et al.Journal of Chemical Theory and Computation|December 1, 2010
Polarizable molecular dynamics simulation of Zn(II) in water using the AMOEBA force fieldJohnny C Wu, Jean-Philip Piquemal, Robin Chaudret, et al.Journal of Chemical Theory and Computation|April 26, 2011
NCIPLOT: a program for plotting non-covalent interaction regionsJulia Contreras-García, Erin R Johnson, Shahar Keinan, et al.Journal of Chemical Theory and Computation|August 13, 2011
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular StructuresJan Rezáč, Kevin E Riley, Pavel HobzaJournal of Chemical Theory and Computation|December 20, 2011
Development of force field parameters for molecular simulation of polylactideJames H McAliley, David A BruceJournal of Chemical Theory and Computation|December 20, 2011
Determination of Conformational Equilibria in Proteins Using Residual Dipolar CouplingsAlfonso De Simone, Rinaldo W Montalvao, Michele VendruscoloJournal of Chemical Theory and Computation|November 8, 2011
Parameterization of a B3LYP specific correction for non-covalent interactions and basis set superposition error on a gigantic dataset of CCSD(T) quality non-covalent interaction energiesSeverin T Schneebeli, Arteum D Bochevarov, Richard A FriesnerJournal of Chemical Theory and Computation|April 16, 2011
On the Use of Accelerated Molecular Dynamics to Enhance Configurational Sampling in Ab Initio SimulationsDenis Bucher, Levi C T Pierce, J Andrew McCammon, et al.Pageof 1,126