Devleena Shivakumar

Rescoring docking hit lists for model cavity sites: predictions and experimental testing.

D. Case, B. Shoichet, M. Jacobson, 2008, Journal of molecular biology.

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

W. Sherman, Devleena Shivakumar, J. Shelley, 2010, Journal of chemical theory and computation.

Long Dissociation of Bictegravir from HIV-1 Integrase-DNA Complexes

K. White, B. Brenner, Devleena Shivakumar, 2021, Antimicrobial Agents and Chemotherapy.

Targeting prostate cancer with compounds possessing dual activity as androgen receptor antagonists and HDAC6 inhibitors.

Devleena Shivakumar, J. Lindquist, D. T. Hung, 2016, Bioorganic & medicinal chemistry letters.

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

Woody Sherman, Mitchell A. Avery, Falgun Shah, 2012, J. Chem. Inf. Model..

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

Woody Sherman, Richard A Friesner, Wolfgang Damm, 2012, Journal of chemical theory and computation.

Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis

Lingle Wang, Daniel J. Sindhikara, Janet L Paulsen, 2020, J. Chem. Inf. Model..

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

Benoît Roux, Yuqing Deng, Devleena Shivakumar, 2009, Journal of chemical theory and computation.

Targeting prostate cancer with compounds possessing dual activity as androgen receptor antagonists and HDAC6 inhibitors.

Devleena Shivakumar, J. Lindquist, S. Bernales, 2016, Bioorganic & medicinal chemistry letters.