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The Journal of Physical Chemistry. B|October 21, 2016
Balancing the Interactions of Mg2+ in Aqueous Solution and with Nucleic Acid Moieties For a Polarizable Force Field Based on the Classical Drude Oscillator ModelJustin A Lemkul, Alexander D MacKerellJournal of Computational Chemistry|December 6, 2018
Polarizable force field for RNA based on the classical drude oscillatorJustin A Lemkul, Alexander D MacKerellJournal of Chemical Theory and Computation|April 12, 2017
Polarizable Force Field for DNA Based on the Classical Drude Oscillator: II. Microsecond Molecular Dynamics Simulations of Duplex DNAJustin A Lemkul, Alexander D MacKerellJournal of Chemical Theory and Computation|April 12, 2017
Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement Using Quantum Mechanical Base Stacking and Conformational EnergeticsJustin A Lemkul, Alexander D MacKerellJournal of Computational Biophysics and Chemistry|June 27, 2022
Accurate modeling of RNA hairpins through the explicit treatment of electronic polarizability with the classical Drude oscillator force fieldMert Y Sengul, Alexander D MacKerellThe Journal of Physical Chemistry Letters|March 23, 2011
Calculation of the Vibrational Stark Effect Using a First-Principles QM/MM ApproachAshley L Ringer, Alexander D MackerellThe Journal of Physical Chemistry. B|August 10, 2011
Influence of solvent and intramolecular hydrogen bonding on the conformational properties of o-linked glycopeptidesSairam S Mallajosyula, Alexander D MacKerellBiophysical Journal|February 14, 2020
Mg2+ Impacts the Twister Ribozyme through Push-Pull Stabilization of Nonsequential Phosphate PairsAbhishek A Kognole, Alexander D MacKerellRNA (New York, N.Y.)|August 10, 2020
Contributions and competition of Mg2+ and K+ in folding and stabilization of the Twister ribozymeAbhishek A Kognole, Alexander D MacKerellJournal of Chemical Information and Modeling|November 13, 2018
Improved Modeling of Halogenated Ligand-Protein Interactions Using the Drude Polarizable and CHARMM Additive Empirical Force FieldsFang-Yu Lin, Alexander D MacKerellPageof 49