Patric Schyman

Computational Chemistry
"Patric Schyman"
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Yan XC, Schyman P, Jorgensen WL. (2014) Cooperative effects and optimal halogen bonding motifs for self-assembling systems. The Journal of Physical Chemistry. A. 118: 2820-6
Wolters LP, Schyman P, Pavan MJ, et al. (2014) The many faces of halogen bonding: A review of theoretical models and methods Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 523-540
Dahlgren MK, Schyman P, Tirado-Rives J, et al. (2013) Characterization of biaryl torsional energetics and its treatment in OPLS all-atom force fields. Journal of Chemical Information and Modeling. 53: 1191-9
Schyman P, Jorgensen WL. (2013) Exploring Adsorption of Water and Ions on Carbon Surfaces using a Polarizable Force Field. The Journal of Physical Chemistry Letters. 4: 468-474
Jorgensen WL, Schyman P. (2012) Treatment of Halogen Bonding in the OPLS-AA Force Field; Application to Potent Anti-HIV Agents. Journal of Chemical Theory and Computation. 8: 3895-3801
Mas-Ballesté R, McDonald AR, Reed D, et al. (2012) Intramolecular gas-phase reactions of synthetic nonheme oxoiron(IV) ions: Proximity and spin-state reactivity rules Chemistry - a European Journal. 18: 11747-11760
Shaik S, Milko P, Schyman P, et al. (2011) Trends in Aromatic Oxidation Reactions Catalyzed by Cytochrome P450 Enzymes: A Valence Bond Modeling. Journal of Chemical Theory and Computation. 7: 327-39
Schyman P, Lai W, Chen H, et al. (2011) The directive of the protein: How does cytochrome p450 select the mechanism of dopamine formation? Journal of the American Chemical Society. 133: 7977-7984
Shaik S, Milko P, Schyman P, et al. (2011) Trends in aromatic oxidation reactions catalyzed by cytochrome P450 enzymes: A valence bond modeling Journal of Chemical Theory and Computation. 7: 327-339
Schyman P, Usharani D, Wang Y, et al. (2010) Brain chemistry: how does P450 catalyze the O-demethylation reaction of 5-methoxytryptamine to yield serotonin? The Journal of Physical Chemistry. B. 114: 7078-89
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