# Publications

Polarizable force fields for biomolecular modeling,” Reviews in Computational Chemistry, vol. 28, pp. 51–86, 2015.

, “Polarizable molecular dynamics in a polarizable continuum solvent,” Journal of chemical theory and computation, vol. 11, pp. 623–634, 2015.

, “Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: II. Toward massively parallel computations using smooth particle Mesh Ewald,” Journal of chemical theory and computation, vol. 11, pp. 2589–2599, 2015.

, “Using docking and alchemical free energy approach to determine the binding mechanism of eEF2K inhibitors and prioritizing the compound synthesis,” Front Mol BiosciFront Mol Biosci, vol. 2, pp. 9, 2015.Abstract

, “Development of AMOEBA Force Field with Advanced Electrostatics,” in Molecular Modeling at the Atomic Scale, CRC Press, 2014, pp. 102–127.

, “Development of AMOEBA Force Field with Advanced Electrostatics,” Methods and Applications in Quantitative Biology. Taylor & Francis: New York, NY2014, 2014.

, “The molecular mechanism of eukaryotic elongation factor 2 kinase activation,” Journal of Biological Chemistry, pp. jbc–M114, 2014.

, “Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics,” Journal of molecular modeling, vol. 20, pp. 2471, 2014.

, “Quantification of a pharmacodynamic ERK end point in melanoma cell lysates: toward personalized precision medicine,” ACS medicinal chemistry letters, vol. 6, pp. 47–52, 2014.

“Reversible Covalent Inhibition of eEF-2K by Carbonitriles,” Chembiochem, vol. 15, pp. 2435–2442, 2014.

, “Anisotropic coarse-grained model for proteins based on Gay–Berne and electric multipole potentials,” Journal of chemical theory and computation, vol. 10, pp. 731–750, 2014.

, “$\beta$ Sheets not required: Combined experimental and computational studies of self-assembly and gelation of the ester-containing analogue of an Fmoc-dipeptide hydrogelator,” Langmuir, vol. 30, pp. 5287–5296, 2014.

, “Development of AMOEBA Force Field with Advanced Electrostatics,” Molecular Modeling at the Atomic Scale: Methods and Applications in Quantitative Biology, pp. 83, 2014.

, “Hydration free energy from orthogonal space random walk and polarizable force field,” Journal of chemical theory and computation, vol. 10, pp. 2792–2801, 2014.

, “Identification and validation of novel PERK inhibitors,” Journal of chemical information and modeling, vol. 54, pp. 1467–1475, 2014.

, “Modeling organochlorine compounds and the $\sigma$-hole effect using a polarizable multipole force field,” The Journal of Physical Chemistry B, vol. 118, pp. 6456–6465, 2014.

, “Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: I. toward massively parallel direct space computations,” Journal of Chemical Theory and Computation, vol. 10, pp. 1638–1651, 2014.

, “Synthesis and biological evaluation of pyrido [2, 3-d] pyrimidine-2, 4-dione derivatives as eEF-2K inhibitors,” Bioorganic & medicinal chemistry, vol. 22, pp. 4910–4916, 2014.

, “The Molecular Mechanism of Eukaryotic Elongation Factor 2 Kinase Activation

,” Journal of Biological Chemistry, vol. 289, pp. 23901-23916 (PMCID: PMC4156036), 2014.An Anisotropic Coarse-Grained Model for Proteins Based On Gay-Berne and Electric Multipole Potentials,” Journal of Chemical Theory and Computation, vol. 10, pp. 731–750, 2014.

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