Martin Karplus, professor of chemistry emeritus at Harvard University and professeur conventionné at the University of Strasbourg, died Dec. 28 at the age of 94. Born in Vienna in 1930, Karplus would ...
Seonghan Kim is a Postdoctoral Research Associate at Oak Ridge National Laboratory. As a computational scientist, his research spans protein–protein/ligand/peptide ...
I'm in search of force-field parameters for methyl modification of ARG (attached screenshot for your reference). Thus far, I've identified parameters for symmetrical dimethylated ARG (sDMA) in CHARMM ...
After successfully testing the performance of version 8.1 on a new H100 system, I tried some production runs and ran into trouble for analyses in CHARMM that required ...
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Predicting protein-ligand binding free energy rapidly and accurately remains a challenging question in modern drug discovery. Molecular mechanics/Poisson-Boltzmann (Generalized Born) surface area ...
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