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The Journal of Physical Chemistry Letters|January 22, 2025
Computationally Efficient Polarizable MD Simulations: A Simple Water Model for the Classical Drude Oscillator Polarizable Force FieldXiaojing Teng, Wenbo Yu, Alexander D MacKerellAngewandte Chemie (International Ed. in English)|September 14, 2021
Desolvation of Peptide Bond by O to S Substitution Impacts Protein StabilityBhavesh Khatri, Shampa Raghunathan, Sohini Chakraborti, et al.Journal of Chemical Theory and Computation|June 18, 2015
Enhanced conformational sampling using replica exchange with concurrent solute scaling and hamiltonian biasing realized in one dimensionMingjun Yang, Jing Huang, Alexander D MacKerellJournal of Chemical Theory and Computation|May 29, 2020
pKa Calculations with the Polarizable Drude Force Field and Poisson-Boltzmann Solvation ModelAlexey Aleksandrov, Benoît Roux, Alexander D MacKerellThe Journal of Physical Chemistry. B|April 21, 2017
Conformational Preference of Serogroup B Salmonella O Polysaccharide in Presence and Absence of the Monoclonal Antibody Se155-4Mingjun Yang, Raphael Simon, Alexander D MacKerellCurrent Pharmaceutical Design|August 17, 2013
Molecular mechanicsKenno Vanommeslaeghe, Olgun Guvench, Alexander D MacKerellJournal of Computational Chemistry|December 31, 2019
FFParam: Standalone package for CHARMM additive and Drude polarizable force field parametrization of small moleculesAnmol Kumar, Ozge Yoluk, Alexander D MacKerellJournal of Chemical Theory and Computation|February 18, 2010
CHARMM Additive All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates and InositolElizabeth Hatcher, Olgun Guvench, Alexander D MackerellJournal of the American Chemical Society|February 10, 2009
Many-body polarization effects and the membrane dipole potentialEdward Harder, Alexander D Mackerell, Benoît RouxThe Journal of Physical Chemistry. B|August 17, 2013
A comparative Kirkwood-Buff study of aqueous methanol solutions modeled by the CHARMM additive and Drude polarizable force fieldsBin Lin, Xibing He, Alexander D MacKerellPageof 49