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John Shelley

John Shelley

Schrodinger LLC - - / United States
Natural Sciences / Mathematical Sciences
AD Scientific Index ID: 4523290
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person_outline John Shelley's MOST POPULAR ARTICLES
1-) Epik: a software program for pKa prediction and protonation state generation for drug-like molecules Journal of computer-aided molecular design 21 (12), 681-691, 2007
2-) Prediction of absolute solvation free energies using molecular dynamics free energy perturbation and the OPLS force field Journal of chemical theory and computation 6 (5), 1509-1519, 2010
3-) Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution Journal of computer-aided molecular design 24 (6), 591-604, 2010
4-) A coarse grain model for phospholipid simulations The Journal of Physical Chemistry B 105 (19), 4464-4470, 2001
5-) ConfGen: a conformational search method for efficient generation of bioactive conformers Journal of chemical information and modeling 50 (4), 534-546, 2010