Mesoscopic modeling of protein - surface interactions

Duration: 
01.03.2012 - 31.12.2014
Classification
Grant agency: 
MŠMT
Grant type: 
ME - KONTAKT
Registration number: 
LH12020
Investigators
Internal investigator/coinvestigator: 
Lísal Martin
Internal investigator: 
is principal investigator
External investigator/coinvestigator: 
Pennsylvania State University
Annotation: 

Mesoscopic modeling using dissipative particle dynamics was employed to systematically study the effect of shape, size and hydrophobicity / hydrophilicity of proteins on their adsorption kinetics. Mesoscale models of proteins and surfaces were obtained from atomistic simulations of individual proteins in water and individual proteins close to walls using mapping from the atomistic to mesoscopic level.