Devleena Shivakumar

Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

Devleena Shivakumar, Joshua Williams, Yujie Wu et al. · Journal of Chemical Theory and Computation · 2010 · 1.9K citations

Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field

Devleena Shivakumar, Edward Harder, Wolfgang Damm et al. · Journal of Chemical Theory and Computation · 2012 · 350 citations

Chemical Thermodynamics, Engineering, Physics +15

Rescoring Docking Hit Lists for Model Cavity Sites: Predictions and Experimental Testing

Alan P. Graves, Devleena Shivakumar, S.E. Boyce et al. · Journal of Molecular Biology · 2008 · 199 citations · Full text

Model Cavity, Experimental Testing, Instrumentation +1

Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model

Devleena Shivakumar, Yuqing Deng · Journal of Chemical Theory and Computation · 2009 · 159 citations

Engineering, Computational Chemistry, Chemistry +19

Computer-Aided Drug Design of Falcipain Inhibitors: Virtual Screening, Structure–Activity Relationships, Hydration Site Thermodynamics, and Reactivity Analysis

Falgun Shah, Jiří Gut, Jennifer Legac et al. · Journal of Chemical Information and Modeling · 2012 · 43 citations