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Journal of Chemical Theory and Computation|June 2, 2010
Constant pH replica exchange molecular dynamics in biomolecules using a discrete protonation modelYilin Meng, Adrian E RoitbergThe Journal of Physical Chemistry. B|January 16, 2008
Simulating temperature jumps for protein foldingSeonah Kim, Adrian E RoitbergJournal of Chemical Theory and Computation|November 22, 2015
AM1 Specific Reaction Parameters for Reactions of Hydroxide Ion with Halomethanes in Complex Environments: Development and TestingShuai Liang, Adrian E RoitbergThe Journal of Physical Chemistry. B|December 1, 2020
pH-Dependent Conformational Changes Lead to a Highly Shifted pKa for a Buried Glutamic Acid Mutant of SNaseAnkita Sarkar, Adrian E RoitbergJournal of Chemical Information and Modeling|June 25, 2014
Fitting of dihedral terms in classical force fields as an analytic linear least-squares problemChad W Hopkins, Adrian E RoitbergBiochemistry|December 18, 2010
Proton transfer facilitated by ligand binding. An energetic analysis of the catalytic mechanism of Trypanosoma cruzi trans-sialidaseGustavo Pierdominici-Sottile, Adrian E RoitbergJournal of Chemical Theory and Computation|November 26, 2015
Enhancing Conformation and Protonation State Sampling of Hen Egg White Lysozyme Using pH Replica Exchange Molecular DynamicsJason M Swails, Adrian E RoitbergThe Journal of Physical Chemistry. A|June 30, 2006
Theoretical study of the isomerization mechanism of azobenzene and disubstituted azobenzene derivativesChristina R Crecca, Adrian E RoitbergJournal of Chemical Theory and Computation|November 20, 2015
Optimization of Umbrella Sampling Replica Exchange Molecular Dynamics by Replica PositioningDanial Sabri Dashti, Adrian E RoitbergThe Journal of Chemical Physics|July 22, 2019
The generalized Boltzmann distribution is the only distribution in which the Gibbs-Shannon entropy equals the thermodynamic entropyXiang Gao, Emilio Gallicchio, Adrian E RoitbergPageof 37