Posts Tagged ‘simulation’

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

September 4, 2017

Structural Memory Influences Ligand-Binding Mode http://pubs.ACS.org/doi/abs/10.1021/acs.jctc.5b01052 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

November 15, 2015

#Thermodynamics of Antimicrobial Lipopeptide Binding to Membranes http://www.cell.com/biophysj/abstract/S0006-3495(14)00928-X Non-human selectivity studied w. coarse-grained MD

The 100-Billion-Body Problem ยป American Scientist

November 9, 2015

100-Billion-Body Problem
http://www.americanscientist.org/issues/pub/the-100-billion-body-problem Similar issues & solutions to molecular #simulation, eg GPUs & hierarchical decomposition