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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 MacKerellThe Journal of Physical Chemistry. B|December 3, 2015
Induced Dipole-Dipole Interactions Influence the Unfolding Pathways of Wild-Type and Mutant Amyloid β-PeptidesJustin A Lemkul, Jing Huang, Alexander D MacKerellThe Journal of Physical Chemistry Letters|July 1, 2014
Induced Polarization Influences the Fundamental Forces in DNA Base FlippingJustin A Lemkul, Alexey Savelyev, Alexander D MacKerellACS Omega|November 8, 2016
Characterization of Mg2+ Distributions around RNA in SolutionJustin A Lemkul, Sirish Kaushik Lakkaraju, Alexander D MacKerellChemical Reviews|January 28, 2016
An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent ApplicationsJustin A Lemkul, Jing Huang, Benoît Roux, et al.Journal of Computational Chemistry|November 13, 2015
DIRECT-ID: An automated method to identify and quantify conformational variations--application to β2 -adrenergic GPCRSirish Kaushik Lakkaraju, Justin A Lemkul, Jing Huang, et al.Journal of Computational Chemistry|May 5, 2018
Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarksJing Huang, Justin A Lemkul, Peter K Eastman, et al.Pageof 46