Treatment of Halogen Bonding in the OPLS-AA Force Field; Application to Potent Anti-HIV Agents

Tekijä Jorgensen, William L., Schyman, Patric
Julkaistu 2012

Exploring Adsorption of Water and Ions on Carbon Surfaces using a Polarizable Force Field

Tekijä Schyman, Patric, Jorgensen, William L.
Julkaistu 2013

Using the Variable-Nearest Neighbor Method To Identify P-Glycoprotein Substrates and Inhibitors

Tekijä Schyman, Patric, Liu, Ruifeng, Wallqvist, Anders
Julkaisussa ACS Omega (2016)

Cooperative Effects and Optimal Halogen Bonding Motifs for Self-Assembling Systems

Tekijä Yan, Xin Cindy, Schyman, Patric, Jorgensen, William L.
Julkaistu 2014

vNN Web Server for ADMET Predictions

Tekijä Schyman, Patric, Liu, Ruifeng, Desai, Valmik, Wallqvist, Anders
Julkaisussa Front Pharmacol (2017)

Deep Neural Network Models for Predicting Chemically Induced Liver Toxicity Endpoints From Transcriptomic Responses

Tekijä Wang, Hao, Liu, Ruifeng, Schyman, Patric, Wallqvist, Anders
Julkaisussa Front Pharmacol (2019)

TOXPANEL: A Gene-Set Analysis Tool to Assess Liver and Kidney Injuries

Tekijä Schyman, Patric, Xu, Zhen, Desai, Valmik, Wallqvist, Anders
Julkaisussa Front Pharmacol (2021)

Fundamental Role of Exchange-Enhanced Reactivity in C-H Activation by S=2 Oxoiron(IV) Complexes

Tekijä Janardanan, Deepa, Wang, Yong, Schyman, Patric, Que, Lawrence, Shaik, Sason
Julkaistu 2010

Characterization of Biaryl Torsional Energetics and its Treatment in OPLS All-Atom Force Fields

Tekijä Dahlgren, Markus K., Schyman, Patric, Tirado-Rives, Julian, Jorgensen, William L.
Julkaistu 2013

Identification of the Toxicity Pathways Associated With Thioacetamide-Induced Injuries in Rat Liver and Kidney

Tekijä Schyman, Patric, Printz, Richard L., Estes, Shanea K., Boyd, Kelli L., Shiota, Masakazu, Wallqvist, Anders
Julkaisussa Front Pharmacol (2018)

Short-term metabolic adjustments in Plasmodium falciparum counter hypoxanthine deprivation at the expense of long-term viability

Tekijä Tewari, Shivendra G., Rajaram, Krithika, Schyman, Patric, Swift, Russell, Reifman, Jaques, Prigge, Sean T., Wallqvist, Anders
Julkaisussa Malar J (2019)

Assessing Chemical-Induced Liver Injury In Vivo From In Vitro Gene Expression Data in the Rat: The Case of Thioacetamide Toxicity

Tekijä Schyman, Patric, Printz, Richard L., Estes, Shanea K., O’Brien, Tracy P., Shiota, Masakazu, Wallqvist, Anders
Julkaisussa Front Genet (2019)

Concordance between Thioacetamide-Induced Liver Injury in Rat and Human In Vitro Gene Expression Data

Tekijä Schyman, Patric, Printz, Richard L., Estes, Shanea K., O’Brien, Tracy P., Shiota, Masakazu, Wallqvist, Anders
Julkaisussa Int J Mol Sci (2020)

Intramolecular Gas Phase Reactions of Synthetic Non-heme Oxoiron(IV) Ions: Proximity and Spin-State Reactivity Rules

Tekijä Mas-Ballesté, Rubén, McDonald, Aidan R., Reed, Dana, Usharani, Dandamudi, Schyman, Patric, Milko, Petr, Shaik, Sason, Que, Lawrence
Julkaistu 2012