Devleena M. Shivakumar

Computational Chemistry

Thomas C. Bruice	grad student	2004	UC Santa Barbara
(Elucidating enzymatic mechanism using quantum mechanics and molecular dynamics.)
David A. Case	post-doc	2005-2006	Scripps Institute
Benoit Roux	post-doc	2006-2008	Chicago

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Paulsen JL, Yu HS, Sindhikara D, et al. (2020) Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. Journal of Chemical Information and Modeling
Shivakumar D, Harder E, Damm W, et al. (2012) Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field. Journal of Chemical Theory and Computation. 8: 2553-8
Shah F, Gut J, Legac J, et al. (2012) Computer-aided drug design of falcipain inhibitors: virtual screening, structure-activity relationships, hydration site thermodynamics, and reactivity analysis. Journal of Chemical Information and Modeling. 52: 696-710
Shivakumar D, Williams J, Wu Y, et al. (2010) Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field. Journal of Chemical Theory and Computation. 6: 1509-19
Graves AP, Shivakumar DM, Boyce SE, et al. (2008) Rescoring docking hit lists for model cavity sites: predictions and experimental testing. Journal of Molecular Biology. 377: 914-34