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Journal of Computer-Aided Molecular Design|September 18, 2016
The SAMPL5 host-guest challenge: computing binding free energies and enthalpies from explicit solvent simulations by the attach-pull-release (APR) methodJian Yin, Niel M Henriksen, David R Slochower, et al.The Journal of Physical Chemistry. B|July 17, 2015
Toward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding ThermodynamicsJian Yin, Andrew T Fenley, Niel M Henriksen, et al.Journal of Chemical Theory and Computation|September 16, 2014
Bridging Calorimetry and Simulation through Precise Calculations of Cucurbituril-Guest Binding EnthalpiesAndrew T Fenley, Niel M Henriksen, Hari S Muddana, et al.Journal of Chemical Information and Modeling|May 20, 2014
Structural and energetic analysis of 2-aminobenzimidazole inhibitors in complex with the hepatitis C virus IRES RNA using molecular dynamics simulationsNiel M Henriksen, Hamed S Hayatshahi, Darrell R Davis, et al.Journal of Chemical Theory and Computation|November 18, 2015
Binding enthalpy calculations for a neutral host-guest pair yield widely divergent salt effects across water modelsKaifu Gao, Jian Yin, Niel M Henriksen, et al.ACS Medicinal Chemistry Letters|July 17, 2024
Synthesis and Evaluation of 1,3-Disubstituted Imidazolidine-2,4,5-triones as Inhibitors of Pyruvate CarboxylaseNicholas O Schneider, Kendra Gilreath, Niel M Henriksen, et al.Journal of Chemical Theory and Computation|January 10, 2020
Data-Driven Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones ParametersSophie M Kantonen, Hari S Muddana, Michael Schauperl, et al.Journal of Chemical Theory and Computation|January 24, 2014
Multidimensional Replica Exchange Molecular Dynamics Yields a Converged Ensemble of an RNA TetranucleotideChristina Bergonzo, Niel M Henriksen, Daniel R Roe, et al.Journal of Chemical Theory and Computation|October 12, 2019
Binding Thermodynamics of Host-Guest Systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field InitiativeDavid R Slochower, Niel M Henriksen, Lee-Ping Wang, et al.Journal of Computer-Aided Molecular Design|September 24, 2016
Overview of the SAMPL5 host-guest challenge: Are we doing better?Jian Yin, Niel M Henriksen, David R Slochower, et al.Pageof 3