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 em 2013

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

Por Brown, Loren M., Rogers, Kathleen E., McCammon, J. Andrew, Insel, Paul A.
Publicado em 2014

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

Por Brown, Loren M., Rogers, Kathleen E., Aroonsakool, Nakon, McCammon, J. Andrew, Insel, Paul A.
Publicado em 2014

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 em 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 em 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 em 2013