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The Journal of Chemical Physics|February 12, 2009
Quasichemical theory with a soft cutoffShaji Chempath, Lawrence R Pratt, Michael E PaulaitisPhysical Review. E, Statistical, Nonlinear, and Soft Matter Physics|December 20, 2003
Free energy of liquid water on the basis of quasichemical theory and ab initio molecular dynamicsD Asthagiri, Lawrence R Pratt, J D KressThe Journal of Chemical Physics|July 20, 2006
Role of fluctuations in a snug-fit mechanism of KcsA channel selectivityD Asthagiri, Lawrence R Pratt, Michael E PaulaitisThe Journal of Physical Chemistry. B|December 24, 2015
Molecular Theory and the Effects of Solute Attractive Forces on Hydrophobic InteractionsMangesh I Chaudhari, Susan B Rempe, D Asthagiri, et al.Journal of the American Chemical Society|October 12, 2017
The Impact of Protonation on Early Translocation of Anthrax Lethal Factor: Kinetics from Molecular Dynamics Simulations and Milestoning TheoryPiao Ma, Alfredo E Cardenas, Mangesh I Chaudhari, et al.The Journal of Physical Chemistry. B|October 20, 2018
Probing Translocation in Mutants of the Anthrax Channel: Atomically Detailed Simulations with MilestoningPiao Ma, Alfredo E Cardenas, Mangesh I Chaudhari, et al.Biophysical Journal|October 21, 2016
Stimulation of Nipah Fusion: Small Intradomain Changes Trigger Extensive Interdomain RearrangementsPriyanka Dutta, Ahnaf Siddiqui, Mohsen Botlani, et al.Journal of Chemical Information and Modeling|December 5, 2023
Polarizable AMOEBA Model for Simulating Mg2+·Protein·Nucleotide ComplexesJulian M Delgado, Péter R Nagy, Sameer VarmaJournal of the American Chemical Society|May 23, 2025
ATP-Ion Complexation and Lithium's Bioactive Form in Cellular SolutionsJulian M Delgado, Peter S Klein, Sameer VarmaThe Journal of Chemical Physics|April 10, 2020
First-principles modeling of chemistry in mixed solvents: Where to go from here?Alex M Maldonado, Yasemin Basdogan, Joshua T Berryman, et al.Pageof 19