Comparing Neural-Network Scoring Functions and the State of the Art: Applications to Common Library Screening

por Durrant, Jacob D., Friedman, Aaron J., Rogers, Kathleen E., McCammon, J. Andrew
Publicado 2013

Novel Cruzain Inhibitors for the Treatment of Chagas’ Disease

por Rogers, Kathleen E, Keränen, Henrik, Durrant, Jacob D, Ratnam, Joseline, Doak, Allison, Arkin, Michelle R, McCammon, J Andrew
Publicado 2012

On the Role of Dewetting Transitions in Host–Guest Binding Free Energy Calculations

por Rogers, Kathleen E., Ortiz-Sánchez, Juan Manuel, Baron, Riccardo, Fajer, Mikolai, de Oliveira, César Augusto F., McCammon, J. Andrew
Publicado 2012

Variational Implicit-Solvent Modeling of Host–Guest Binding: A Case Study on Cucurbit[7]uril|

por Zhou, Shenggao, Rogers, Kathleen E., de Oliveira, César Augusto F., Baron, Riccardo, Cheng, Li-Tien, Dzubiella, Joachim, Li, Bo, McCammon, J. Andrew
Publicado 2013