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· publication by Schrödinger author
·Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences
Bochevarov, A.D.; Harder, E.; Hughes, T.F.; Greenwood, J.R.; Braden, D.A.; Philipp, D.M.; Rinaldo, D.; Halls, M.D.; Zhang, J.; Friesner, R.A.
Int. J. Quantum Chem., 2013, 113(18), 2110-2142View
Materials Science
·Virtual screening of electron acceptor materials for organic photovoltaic applications
Halls, M.D.; Djurovich, P.J.; Giesen, D.J.; Goldberg, A.; Sommer, J.; McAnally, E.; Thompson, M.E.
New J. Phys., 2013, 15, 105029View
Materials Science
·Boosting virtual screening enrichments with data fusion: Coalescing hits from two-dimensional fingerprints, shape, and docking
Sastry, G.M.; Inakollu, V.S.; Sherman, W
J. Chem. Inf. Model., 2013, 53, 1531-1542View
Small Molecule Drug Discovery
Electron-poor rhenium allenylidenes and their reactivity toward phosphines: A combined experimental and theoretical study
Coletti, C.; Gonsalvi, L.; Guerriero, A.; Marvelli, L.; Peruzzini, M.; Reginato, G.; Re, N.
Organometallics, 2012, 31(1), 57–69View
Materials Science
Mechanism of H2O2 decomposition on transition metal oxide surfaces
Lousada, M.C.; Johansson, A.J.; Brinck, T.; Jonsson, M.
J. Phys. Chem. C., 2012, 116, 9533–9543View
Materials Science
·A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: Parameterization against experimental and CCSD(T)-F12 heats of formation
Hughes, T. F.; Harvey, J. N.; Friesner, R. A.
Phys. Chem. Chem. Phys., 2012, 14, 7724-7738View
Materials Science
Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance to tool selection?
Good, A.C; Oprea, T. I.
J. Comput. Aided Mol. Des., 2008, 22, 169-178View
Small Molecule Drug Discovery
Computational Validation of the Importance of Absolute Stereochemistry in Virtual Screening
Brooks, W.; Daniel, K.; Sung, S.; Guida, W.
J. Chem. Inf. Model, 2008, 48, 639-645View
Small Molecule Drug Discovery
Pose prediction accuracy in docking studies and enrichment of actives in the active site of GSK-3β
Gadakar, P.K.; Phukan, S.; Dattatreya, P.; Balaji, V.N.
J. Chem. Inf. Model., 2007, 47, 1446-1459View
Small Molecule Drug Discovery
Novel Human Lipoxygenase Inhibitors Discovered Using Virtual Screening with Homology Models
Kenyon, V.; Chorny, I.; Carvajal, W.; Holman, T., Jacobson, M.
J. Med. Chem., 2006, 49, 1356-1363View