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Devleena M. Shivakumar - Publications

Affiliations: 
Schrodinger 
Area:
Computational Chemistry
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5/8 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
Low-probability matches (unlikely to be authored by this person)
2009 Shivakumar D, Deng Y, Roux B. Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model. Journal of Chemical Theory and Computation. 5: 919-30. PMID 26609601 DOI: 10.1021/Ct800445X  0.224
2021 White KL, Osman N, Cuadra-Foy E, Brenner BG, Shivakumar D, Campigotto F, Tsiang M, Morganelli PA, Novikov N, Lazerwith SE, Jin H, Niedziela-Majka A. Long Dissociation of Bictegravir from HIV-1 Integrase-DNA Complexes. Antimicrobial Agents and Chemotherapy. PMID 33649107 DOI: 10.1128/AAC.02406-20  0.099
2016 Jadhavar PS, Ramachandran SA, Riquelme E, Gupta A, Quinn KP, Shivakumar D, Ray S, Zende D, Nayak AK, Miglani SK, Sathe BD, Raja M, Farias O, Alfaro I, Belmar S, et al. Targeting prostate cancer with compounds possessing dual activity as androgen receptor antagonists and HDAC6 inhibitors. Bioorganic & Medicinal Chemistry Letters. PMID 27717544 DOI: 10.1016/J.Bmcl.2016.09.058  0.082
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