Devleena Shivakumar
Schrodinger (United States)(US)Schrodinger (United States)(US)
Publications by Year
Research Areas
Protein Structure and Dynamics, Computational Drug Discovery Methods, Spectroscopy and Quantum Chemical Studies, DNA and Nucleic Acid Chemistry, RNA and protein synthesis mechanisms
Most-Cited Works
- → Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field(2010)1,877 cited
- → Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field(2012)357 cited
- → Rescoring Docking Hit Lists for Model Cavity Sites: Predictions and Experimental Testing(2008)200 cited
- → Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model(2009)159 cited
- → Computer-Aided Drug Design of Falcipain Inhibitors: Virtual Screening, Structure–Activity Relationships, Hydration Site Thermodynamics, and Reactivity Analysis(2012)43 cited
- → Long Dissociation of Bictegravir from HIV-1 Integrase-DNA Complexes(2021)30 cited
- → Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis(2020)29 cited
- → Targeting prostate cancer with compounds possessing dual activity as androgen receptor antagonists and HDAC6 inhibitors(2016)18 cited
- → Accurate Physics-Based Prediction of Binding Affinities of RNA- and DNA-Targeting Ligands(2025)5 cited
- → Accurate physics-based prediction of binding affinities of RNA and DNA targeting ligands(2024)1 cited