BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//UIC
BEGIN:VEVENT
UID:2026081410110120191007T12000020191007T1300006a7f927593fc8@uic.edu
CATEGORIES:MEETING
STATUS:TENTATIVE
DTSTAMP:20190917T092440
DTSTART:20191007T120000
DTEND:20191007T130000
SUMMARY:10/7 - Wei Jiang, Argonne National Laboratory
DESCRIPTION:Speaker: Wei Jiang    Computational Science Division, Argonne National Laboratory    Title: Calculation of protein-ligand binding affinities: molecular dynamics simulations with sampling enhancement    Abstract: Protein-ligand binding plays a fundamental role in a vast number of biological processes. Calculations of absolute and relative protein-ligand binding affinity are very often complicated by diverse sampling obstacles, including hysteresis, hidden slow degrees of freedom of macromolecules and wetting-dewetting coupled with ligand insertion. In this talk, sampling enhancement techniques based on Hamiltonian exchange and Hamiltonian simulated annealing, which are incorporated into free energy calculations, are described. Applications of sampling enhanced molecular dynamics simulations for several representative ligand binding problems are elucidated. It is demonstrated that these techniques efficiently accelerate samplings along the binding reaction path and convergence of free energy calculations. | Event post: https://cbqb.uic.edu/events?page_id=97
LOCATION:SEO1000 851 S. Morgan St  Chicago IL 60607
CLASS:PRIVATE
END:VEVENT
END:VCALENDAR