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

gan Durrant, Jacob D., Friedman, Aaron J., Rogers, Kathleen E., McCammon, J. Andrew
Cyhoeddwyd 2013

Identification and Validation of Modulators of Exchange Protein Activated by cAMP (Epac) Activity: STRUCTURE-FUNCTION IMPLICATIONS FOR Epac ACTIVATION AND INHIBITION

gan Brown, Loren M., Rogers, Kathleen E., McCammon, J. Andrew, Insel, Paul A.
Cyhoeddwyd 2014

Allosteric Inhibition of Epac: COMPUTATIONAL MODELING AND EXPERIMENTAL VALIDATION TO IDENTIFY ALLOSTERIC SITES AND INHIBITORS

gan Brown, Loren M., Rogers, Kathleen E., Aroonsakool, Nakon, McCammon, J. Andrew, Insel, Paul A.
Cyhoeddwyd 2014

Novel Cruzain Inhibitors for the Treatment of Chagas’ Disease

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

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

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

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

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