Comparative Binding Energy
Prediction of Drug-Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis
Author:
Ariane Nunes-Alves [email protected]
Heidelberg Institute of Theoretical Studies (HITS, www.h-its.org) Schloss-Wolfsbrunnenweg 35 69118 Heidelberg, Germany
Description:
Modification of the original COMBINE software to allow the use of multiple structures for one ligand-protein complex. Two new parameters were introduced in the input file:
- number of structures per ligand-protein complex --- nconf
- type of average to compute: 1-arithmetic; 2-exponential --- iave