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Journal of Molecular Biology|December 2, 2004
Specificity in protein-DNA interactions: energetic recognition by the (cytosine-C5)-methyltransferase from HhaINiu Huang, Alexander D MacKerellThe Journal of Physical Chemistry. A|August 11, 2006
Quantum mechanical analysis of 1,2-ethanediol conformational energetics and hydrogen bondingOlgun Guvench, Alexander D MackerellThe Journal of Physical Chemistry Letters|January 13, 2015
Differential Impact of the Monovalent Ions Li⁺, Na⁺, K⁺, and Rb⁺ on DNA Conformational PropertiesAlexey Savelyev, Alexander D MacKerellJournal of Chemical Theory and Computation|February 24, 2015
Conformational sampling of oligosaccharides using Hamiltonian replica exchange with two-dimensional dihedral biasing potentials and the weighted histogram analysis method (WHAM)Mingjun Yang, Alexander D MacKerellThe Journal of Physical Chemistry. B|March 10, 2015
Competition among Li(+), Na(+), K(+), and Rb(+) monovalent ions for DNA in molecular dynamics simulations using the additive CHARMM36 and Drude polarizable force fieldsAlexey Savelyev, Alexander D MacKerellJournal of Chemical Theory and Computation|April 8, 2024
Balancing Group I Monatomic Ion-Polar Compound Interactions for Condensed Phase Simulation in the Polarizable Drude Force FieldYiling Nan, Alexander D MacKerellCurrent Opinion in Structural Biology|October 29, 2017
Force field development and simulations of intrinsically disordered proteinsJing Huang, Alexander D MacKerellThe Journal of Physical Chemistry. B|May 29, 2015
CHARMM Drude Polarizable Force Field for Aldopentofuranoses and Methyl-aldopentofuranosidesMadhurima Jana, Alexander D MacKerellJournal of Chemical Theory and Computation|November 18, 2015
Differential Deformability of the DNA Minor Groove and Altered BI/BII Backbone Conformational Equilibrium by the Monovalent Ions Li(+), Na(+), K(+), and Rb(+) via Water-Mediated Hydrogen BondingAlexey Savelyev, Alexander D MacKerellCurrent Opinion in Structural Biology|January 24, 2009
Computational evaluation of protein-small molecule bindingOlgun Guvench, Alexander D MacKerellPageof 49