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Patric Schyman - Publications

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Area:
Computational Chemistry
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18 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
2014 Yan XC, Schyman P, Jorgensen WL. Cooperative effects and optimal halogen bonding motifs for self-assembling systems. The Journal of Physical Chemistry. A. 118: 2820-6. PMID 24678636 DOI: 10.1021/Jp501553J  0.503
2014 Wolters LP, Schyman P, Pavan MJ, Jorgensen WL, Bickelhaupt FM, Kozuch S. The many faces of halogen bonding: A review of theoretical models and methods Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 523-540. DOI: 10.1002/Wcms.1189  0.623
2013 Dahlgren MK, Schyman P, Tirado-Rives J, Jorgensen WL. Characterization of biaryl torsional energetics and its treatment in OPLS all-atom force fields. Journal of Chemical Information and Modeling. 53: 1191-9. PMID 23621692 DOI: 10.1021/Ci4001597  0.463
2013 Schyman P, Jorgensen WL. Exploring Adsorption of Water and Ions on Carbon Surfaces using a Polarizable Force Field. The Journal of Physical Chemistry Letters. 4: 468-474. PMID 23440601 DOI: 10.1021/Jz302085C  0.464
2012 Jorgensen WL, Schyman P. 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. PMID 23329896 DOI: 10.1021/Ct300180W  0.503
2012 Mas-Ballesté R, McDonald AR, Reed D, Usharani D, Schyman P, Milko P, Shaik S, Que L. Intramolecular gas-phase reactions of synthetic nonheme oxoiron(IV) ions: Proximity and spin-state reactivity rules Chemistry - a European Journal. 18: 11747-11760. PMID 22837063 DOI: 10.1002/Chem.201200105  0.467
2011 Shaik S, Milko P, Schyman P, Usharani D, Chen H. Trends in Aromatic Oxidation Reactions Catalyzed by Cytochrome P450 Enzymes: A Valence Bond Modeling. Journal of Chemical Theory and Computation. 7: 327-39. PMID 26596155 DOI: 10.1021/Ct100554G  0.564
2011 Schyman P, Lai W, Chen H, Wang Y, Shaik S. The directive of the protein: How does cytochrome p450 select the mechanism of dopamine formation? Journal of the American Chemical Society. 133: 7977-7984. PMID 21539368 DOI: 10.1021/Ja201665X  0.62
2011 Shaik S, Milko P, Schyman P, Usharani D, Chen H. Trends in aromatic oxidation reactions catalyzed by cytochrome P450 enzymes: A valence bond modeling Journal of Chemical Theory and Computation. 7: 327-339. DOI: 10.1021/ct100554g  0.438
2010 Schyman P, Usharani D, Wang Y, Shaik S. 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. PMID 20405876 DOI: 10.1021/Jp1008994  0.544
2010 Janardanan D, Wang Y, Schyman P, Que L, Shaik S. The fundamental role of exchange-enhanced reactivity in C-H activation by S = 2 oxo iron(IV) complexes Angewandte Chemie - International Edition. 49: 3342-3345. PMID 20358569 DOI: 10.1002/Anie.201000004  0.638
2010 Schyman P, Usharani D, Wang Y, Shaik S. Brain chemistry: How does P450 catalyze the O-demethylation reaction of 5-methoxytryptamine to yield serotonin? Journal of Physical Chemistry B. 114: 7078-7089. DOI: 10.1021/jp1008994  0.356
2009 Schyman P, Eriksson LA, Laaksonen A. Hydrogen abstraction from deoxyribose by a neighboring 3'-uracil peroxyl radical. The Journal of Physical Chemistry. B. 113: 6574-8. PMID 19402732 DOI: 10.1021/Jp9007569  0.38
2008 Schyman P, Laaksonen A. On the effect of low-energy electron induced DNA strand break in aqueous solution: A theoretical study indicating guanine as a weak link in DNA Journal of the American Chemical Society. 130: 12254-12255. PMID 18715005 DOI: 10.1021/Ja805000G  0.337
2008 Schyman P, Laaksonen A, Hugosson HW. Phosphodiester bond rupture in 5′ and 3′ cytosine monophosphate in aqueous environment and the effect of low-energy electron attachment: A Car-Parrinello QM/MM molecular dynamics study Chemical Physics Letters. 462: 289-294. DOI: 10.1016/J.Cplett.2008.07.106  0.367
2008 Schyman P, Eriksson LA, Zhang Rb, Laaksonen A. Hydroxyl radical - Thymine adduct induced DNA damages Chemical Physics Letters. 458: 186-189. DOI: 10.1016/J.Cplett.2008.04.086  0.407
2007 Schyman P, Zhang RB, Eriksson LA, Laaksonen A. Hydrogen abstraction from deoxyribose by a neighbouring uracil-5-yl radical Physical Chemistry Chemical Physics. 9: 5975-5979. PMID 18004409 DOI: 10.1039/B711083A  0.38
2005 Schyman P, Danielsson J, Pinak M, Laaksonen A. Theoretical study of the human DNA repair protein HOGG1 activity. The Journal of Physical Chemistry. A. 109: 1713-9. PMID 16833496 DOI: 10.1021/Jp045686M  0.393
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