Posts Tagged ‘simulation’

Protein Structural Memory Influences Ligand Binding Mode(s) and Unbinding Rates – Journal of Chemical Theory and Computation (ACS Publications)

Tuesday, September 5th, 2017

Structural Memory Influences Ligand-Binding Mode Rearrangement of #solvation layer is ~100x slower than unbinding

J Chem Theory Comput. 2016 Mar 8;12(3):1393-9. doi:
10.1021/acs.jctc.5b01052. Epub 2016 Feb 3.

Xu M, Caflisch A, Hamm P.

Thermodynamics of Antimicrobial Lipopeptide Binding to Membranes: Origins of Affinity and Selectivity: Biophysical Journal

Sunday, November 15th, 2015

#Thermodynamics of Antimicrobial Lipopeptide Binding to Membranes Non-human selectivity studied w. coarse-grained MD

The 100-Billion-Body Problem » American Scientist

Monday, November 9th, 2015

100-Billion-Body Problem Similar issues & solutions to molecular #simulation, eg GPUs & hierarchical decomposition