Authors: 
Juan R. Perilla
Thomas B. Woolf
Journal: 
In Molecular Modeling of Proteins - Methods in Molecular Biology, Springer; ISBN: 978-1-4939-1464-7
Abstract: 
A molecular understanding of conformational change is important for connecting structure and function. Without the ability to sample on the meaningful large-scale conformational changes, the ability to infer biological function and to understand the effect of mutations and changes in environment is not possible. Our Dynamic Importance Sampling method (DIMS), part of the CHARMM simulation package, is a method that enables sampling over ensembles of transition intermediates. This chapter outlines the context for the method and the usage within the program.
Date: 
2015
keywords: 
Physics
Computational Modeling
Book Chapter