| Treatment of halogen bonding in the OPLS-AA force field: application to potent anti-HIV agents WL Jorgensen, P Schyman Journal of chemical theory and computation 8 (10), 3895-3901, 2012 | 276 | 2012 |
| The many faces of halogen bonding: a review of theoretical models and methods LP Wolters, P Schyman, MJ Pavan, WL Jorgensen, FM Bickelhaupt, ... Rev.: Comput. Mol. Sci 4, 523-540, 2014 | 237 | 2014 |
| The directive of the protein: how does cytochrome P450 select the mechanism of dopamine formation? P Schyman, W Lai, H Chen, Y Wang, S Shaik Journal of the American Chemical Society 133 (20), 7977-7984, 2011 | 230 | 2011 |
| vNN web server for ADMET predictions P Schyman, R Liu, V Desai, A Wallqvist Frontiers in pharmacology 8, 889, 2017 | 205 | 2017 |
| Fundamental Role of Exchange-Enhanced Reactivity in CH Activation by S= 2 Oxoiron (IV) Complexes D Janardanan, Y Wang, P Schyman, L Que Jr, S Shaik Angewandte Chemie (International ed. in English) 49 (19), 3342, 2010 | 146 | 2010 |
| Characterization of biaryl torsional energetics and its treatment in OPLS all-atom force fields MK Dahlgren, P Schyman, J Tirado-Rives, WL Jorgensen Journal of chemical information and modeling 53 (5), 1191-1199, 2013 | 120 | 2013 |
| Wiley Interdiscip LP Wolters, P Schyman, MJ Pavan, WL Jorgensen, FM Bickelhaupt, ... Rev.: Comput. Mol. Sci 4, 523-540, 2014 | 96 | 2014 |
| Exploring adsorption of water and ions on carbon surfaces using a polarizable force field P Schyman, WL Jorgensen The journal of physical chemistry letters 4 (3), 468-474, 2013 | 74 | 2013 |
| Trends in aromatic oxidation reactions catalyzed by cytochrome P450 enzymes: a valence bond modeling S Shaik, P Milko, P Schyman, D Usharani, H Chen Journal of Chemical Theory and Computation 7 (2), 327-339, 2011 | 59 | 2011 |
| Highly Enantioselective Organocatalytic Addition of Aldehydes to N‐(Phenylmethylene)benzamides: Asymmetric Synthesis of the Paclitaxel Side Chain and Its … P Dziedzic, P Schyman, M Kullberg, A Córdova Chemistry–A European Journal 15 (16), 4044-4048, 2009 | 55 | 2009 |
| Identification of the toxicity pathways associated with thioacetamide-induced injuries in rat liver and kidney P Schyman, RL Printz, SK Estes, KL Boyd, M Shiota, A Wallqvist Frontiers in Pharmacology 9, 1272, 2018 | 52 | 2018 |
| 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 P Schyman, A Laaksonen Journal of the American Chemical Society 130 (37), 12254-12255, 2008 | 48 | 2008 |
| Theoretical study of the human DNA repair protein HOGG1 activity P Schyman, J Danielsson, M Pinak, A Laaksonen The Journal of Physical Chemistry A 109 (8), 1713-1719, 2005 | 48 | 2005 |
| Deep neural network models for predicting chemically induced liver toxicity endpoints from transcriptomic responses H Wang, R Liu, P Schyman, A Wallqvist Frontiers in pharmacology 10, 42, 2019 | 44 | 2019 |
| Critically assessing the predictive power of QSAR models for human liver microsomal stability R Liu, P Schyman, A Wallqvist Journal of Chemical Information and Modeling 55 (8), 1566-1575, 2015 | 43 | 2015 |
| Brain chemistry: how does P450 catalyze the O-demethylation reaction of 5-methoxytryptamine to yield serotonin? P Schyman, D Usharani, Y Wang, S Shaik The Journal of Physical Chemistry B 114 (20), 7078-7089, 2010 | 43 | 2010 |
| Cooperative effects and optimal halogen bonding motifs for self-assembling systems XC Yan, P Schyman, WL Jorgensen The Journal of Physical Chemistry A 118 (15), 2820-2826, 2014 | 34 | 2014 |
| General purpose 2D and 3D similarity approach to identify hERG blockers P Schyman, R Liu, A Wallqvist Journal of Chemical Information and Modeling 56 (1), 213-222, 2016 | 28 | 2016 |
| Hydrogen abstraction from deoxyribose by a neighbouring uracil-5-yl radical P Schyman, R bo Zhang, LA Eriksson, A Laaksonen Physical Chemistry Chemical Physics 9 (45), 5975-5979, 2007 | 27 | 2007 |
| Hydroxyl radical–thymine adduct induced DNA damages P Schyman, LA Eriksson, R bo Zhang, A Laaksonen Chemical Physics Letters 458 (1-3), 186-189, 2008 | 21 | 2008 |
Anders WallqvistUnited States Army Medical Research and Development CommandVerified email at bhsai.org
