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· publication by Schrödinger author
·Relative Binding Free Energy Calculations Applied to Protein Homology Models
Cappel, D.; Hall, M.L.; Lenselink, E.B.; Beuming, T.; Qi, J.; Bradner, J.; Sherman, W.
J. Chem. Inf. Model., 2016, 56 (12), 2388–2400View
Small Molecule Drug Discovery
·On the Rational Design of Zeolite Clusters
Migues, A.N.; Muskat, A.; Auerbach, S.M.; Sherman, W.; Vaitheeswaran, S.
ACS Catal., 2015, 5, 2859-2865View
Small Molecule Drug Discovery
Remarkable Stereospecific Conjugate Additions to the Hsp90 Inhibitor Celastrol
Klaić, L.; Trippier, P.C.; Mishra R. K.; Morimoto, R.I.; Silverman, R.B.
J. Am. Chem. Soc., 2011, 133, 19634–19637View
Small Molecule Drug Discovery
Single-Site Vanadyl Activation, Functionalization, and Reoxidation Reaction Mechanism for Propane Oxidative Dehydrogenation on the Cubic V4O10 Cluster
Cheng, M.; Chenoweth, K.; Oxgaard, J.; vanDuin, A.; Goddard, W.
J. Phys. Chem. C, 2007, 111, 5115-5127View
Small Molecule Drug Discovery
Hydroxide instead of bicarbonate in the structure of the oxygen evolving complex
Siegbahn, P.E.M.; Lundberg, M.
J. Inorg. Biochem. , 2006, 100, 1035-1040View
Small Molecule Drug Discovery
·A Computationally Inexpensive Modification of the Point Dipole Electrostatic Polarization Model for Molecular Simulations
Kaminski, G. A.; Friesner, R. A.; Zhou, R.
J. Comput. Chem., 2003, 24, 267–276View
Small Molecule Drug Discovery
·Activation of the C-H bond of Methane by Intermediate Q of Methane Monoozygenase: A Theoretical Study
Gherman, B. F.; Dunietz, B. D.; Whittington, D. A.; Lippard, S. J.; Friesner, R. A.
J. Am. Chem. Soc., 2001, 123, 3836–3837View