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Devleena M. Shivakumar - Publications

Affiliations: 
Schrodinger 
Area:
Computational Chemistry
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5 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Paulsen JL, Yu HS, Sindhikara D, Wang L, Appleby TC, Villaseñor AG, Schmitz U, Shivakumar D. Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. Journal of Chemical Information and Modeling. PMID 32539379 DOI: 10.1021/Acs.Jcim.0C00132  0.384
2012 Shivakumar D, Harder E, Damm W, Friesner RA, Sherman W. Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field. Journal of Chemical Theory and Computation. 8: 2553-8. PMID 26592101 DOI: 10.1021/Ct300203W  0.524
2012 Shah F, Gut J, Legac J, Shivakumar D, Sherman W, Rosenthal PJ, Avery MA. 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. PMID 22332946 DOI: 10.1021/Ci2005516  0.401
2010 Shivakumar D, Williams J, Wu Y, Damm W, Shelley J, Sherman W. 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. PMID 26615687 DOI: 10.1021/Ct900587B  0.624
2008 Graves AP, Shivakumar DM, Boyce SE, Jacobson MP, Case DA, Shoichet BK. Rescoring docking hit lists for model cavity sites: predictions and experimental testing. Journal of Molecular Biology. 377: 914-34. PMID 18280498 DOI: 10.1016/J.Jmb.2008.01.049  0.327
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