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Villa, Francesco; MacKerell Jr, Alexander D; Roux, Benoît et al. (2018) Classical Drude Polarizable Force Field Model for Methyl Phosphate and Its Interactions with Mg2. J Phys Chem A 122:6147-6155
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Aleksandrov, Alexey; Lin, Fang-Yu; Roux, Benoît et al. (2018) Combining the polarizable Drude force field with a continuum electrostatic Poisson-Boltzmann implicit solvation model. J Comput Chem 39:1707-1719
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Huang, Jing; MacKerell Jr, Alexander D (2018) Force field development and simulations of intrinsically disordered proteins. Curr Opin Struct Biol 48:40-48
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Sun, Delin; Lakkaraju, Sirish Kaushik; Jo, Sunhwan et al. (2018) Determination of Ionic Hydration Free Energies with Grand Canonical Monte Carlo/Molecular Dynamics Simulations in Explicit Water. J Chem Theory Comput 14:5290-5302
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Huang, Jing; Lemkul, Justin A; Eastman, Peter K et al. (2018) Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks. J Comput Chem 39:1682-1689
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Huang, Jing; Mei, Ye; König, Gerhard et al. (2017) An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches. J Chem Theory Comput 13:679-695
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Lemkul, Justin A; MacKerell Jr, Alexander D (2017) Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement Using Quantum Mechanical Base Stacking and Conformational Energetics. J Chem Theory Comput 13:2053-2071
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Klontz, Erik H; Tomich, Adam D; Günther, Sebastian et al. (2017) Structure and Dynamics of FosA-Mediated Fosfomycin Resistance in Klebsiella pneumoniae and Escherichia coli. Antimicrob Agents Chemother 61:
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Huang, Jing; Simmonett, Andrew C; Pickard 4th, Frank C et al. (2017) Mapping the Drude polarizable force field onto a multipole and induced dipole model. J Chem Phys 147:161702
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Lemkul, Justin A; MacKerell Jr, Alexander D (2017) Polarizable Force Field for DNA Based on the Classical Drude Oscillator: II. Microsecond Molecular Dynamics Simulations of Duplex DNA. J Chem Theory Comput 13:2072-2085
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Showing the most recent 10 out of 85 publications
