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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