Patric Schyman - Publications

Affiliations: 
 
Area:
Computational Chemistry

39 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
2020 Schyman P, Printz RL, AbdulHameed MDM, Estes SK, Shiota C, Shiota M, Wallqvist A. A toxicogenomic approach to assess kidney injury induced by mercuric chloride in rats. Toxicology. 442: 152530. PMID 32599119 DOI: 10.1016/j.tox.2020.152530  1
2020 Schyman P, Printz RL, Estes SK, O'Brien TP, Shiota M, Wallqvist A. Concordance between Thioacetamide-Induced Liver Injury in Rat and Human In Vitro Gene Expression Data. International Journal of Molecular Sciences. 21. PMID 32512829 DOI: 10.3390/ijms21114017  1
2019 Schyman P, Printz RL, Estes SK, O'Brien TP, Shiota M, Wallqvist A. Assessing Chemical-Induced Liver Injury From Gene Expression Data in the Rat: The Case of Thioacetamide Toxicity. Frontiers in Genetics. 10: 1233. PMID 31850077 DOI: 10.3389/fgene.2019.01233  1
2019 Tewari SG, Rajaram K, Schyman P, Swift R, Reifman J, Prigge ST, Wallqvist A. Short-term metabolic adjustments in Plasmodium falciparum counter hypoxanthine deprivation at the expense of long-term viability. Malaria Journal. 18: 86. PMID 30890151 DOI: 10.1186/s12936-019-2720-3  1
2019 Wang H, Liu R, Schyman P, Wallqvist A. Deep Neural Network Models for Predicting Chemically Induced Liver Toxicity Endpoints From Transcriptomic Responses. Frontiers in Pharmacology. 10: 42. PMID 30804783 DOI: 10.3389/fphar.2019.00042  1
2018 Schyman P, Printz RL, Estes SK, Boyd KL, Shiota M, Wallqvist A. Identification of the Toxicity Pathways Associated With Thioacetamide-Induced Injuries in Rat Liver and Kidney. Frontiers in Pharmacology. 9: 1272. PMID 30459623 DOI: 10.3389/fphar.2018.01272  1
2017 Schyman P, Liu R, Desai V, Wallqvist A. vNN Web Server for ADMET Predictions. Frontiers in Pharmacology. 8: 889. PMID 29255418 DOI: 10.3389/fphar.2017.00889  0.01
2017 Schyman P, Liu R, Desai V, Wallqvist A. vNN Web Server for ADMET Predictions. Frontiers in Pharmacology. 8: 889. PMID 29255418 DOI: 10.3389/fphar.2017.00889  1
2017 Schyman P, Liu R, Desai V, Wallqvist A. vNN Web Server for ADMET Predictions. Frontiers in Pharmacology. 8: 889. PMID 29255418 DOI: 10.3389/fphar.2017.00889  1
2016 Schyman P, Liu R, Wallqvist A. Using the Variable-Nearest Neighbor Method To Identify P-Glycoprotein Substrates and Inhibitors. Acs Omega. 1: 923-929. PMID 30023496 DOI: 10.1021/acsomega.6b00247  1
2015 Schyman P, Liu R, Wallqvist A. A General Purpose 2D and 3D Similarity Approach to Identify hERG Blockers. Journal of Chemical Information and Modeling. PMID 26718126 DOI: 10.1021/acs.jcim.5b00616  1
2015 Liu R, Schyman P, Wallqvist A. Critically Assessing the Predictive Power of QSAR Models for Human Liver Microsomal Stability. Journal of Chemical Information and Modeling. 55: 1566-75. PMID 26170251 DOI: 10.1021/acs.jcim.5b00255  1
2015 Liu R, Schyman P, Wallqvist A. Critically Assessing the Predictive Power of QSAR Models for Human Liver Microsomal Stability Journal of Chemical Information and Modeling. 55: 1566-1575. DOI: 10.1021/acs.jcim.5b00255  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2010 Rios R, Schyman P, Sundén H, Zhao GL, Ullah F, Chen LJ, Laaksonen A, Córdova A. Nonlinear effects in asymmetric amino acid catalysis by multiple interconnected stereoselective catalytic networks. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 13935-40. PMID 21082627 DOI: 10.1002/chem.201002249  1
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  1
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  1
2010 Naômé A, Schyman P, Laaksonen A, Vercauteren DP. Molecular dynamics simulation of 8-oxoguanine containing DNA fragments reveals altered hydration and ion binding patterns. The Journal of Physical Chemistry. B. 114: 4789-801. PMID 20307074 DOI: 10.1021/jp1000539  1
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  1
2010 Naǒmé A, Schyman P, Laaksonen A, Vercauteren DP. Molecular dynamics simulation of 8-oxoguanine containing DNA fragments reveals altered hydration and ion binding patterns Journal of Physical Chemistry B. 114: 4789-4801. DOI: 10.1021/jp1000539  1
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  1
2009 Dziedzic P, Schyman P, Kullberg M, Córdova A. Highly enantioselective organocatalytic addition of aldehydes to N-(Phenylmethylene)benzamides: asymmetric synthesis of the paclitaxel side chain and its analogues. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 4044-8. PMID 19248057 DOI: 10.1002/chem.200900078  1
2009 Schyman P, Eriksson LA, Laaksonen A. Hydrogen abstraction from deoxyribose by a neighboring 3′-uracil peroxyl radical Journal of Physical Chemistry B. 113: 6574-6578. DOI: 10.1021/jp9007569  1
2009 Dziedzic P, Schyman P, Kullberg M, Cordova A. Highly enantioselective organocatalytic addition of aldehydes to N-(Phenylmethylene)benzamides: Asymmetric synthesis of the paclitaxel side chain and its analogues Chemistry - a European Journal. 15: 4044-4048. DOI: 10.1002/chem.200900078  1
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  1
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  1
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  1
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  1
2007 Bunta J, Dahlberg M, Eriksson L, Korolev N, Laaksonen A, Lohikoski R, Lyubaitsev A, Pinak M, Schyman P. Solvating, manipulating, damaging, and repairing DNA in a computer International Journal of Quantum Chemistry. 107: 279-291. DOI: 10.1002/qua.21191  1
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  1
2005 Schyman P, Danielsson J, Pinak M, Laaksonen A. Theoretical study of the human DNA repair protein HOGG1 activity Journal of Physical Chemistry A. 109: 1713-1719. DOI: 10.1021/jp045686m  1
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