The Movable Type Method Applied to Protein-Ligand Binding.

ABSTRACT: Accurately computing the free energy for biological processes like protein folding or protein-ligand association remains a challenging problem. Both describing the complex intermolecular forces involved and sampling the requisite configuration space make understanding these processes innately difficult. Herein, we address the sampling problem using a novel methodology we term "movable type". Conceptually it can be understood by analogy with the evolution of printing and, hence, the name movable type. For example, a common approach to the study of protein-ligand complexation involves taking a database of intact drug-like molecules and exhaustively docking them into a binding pocket. This is reminiscent of early woodblock printing where each page had to be laboriously created prior to printi

SUBMITTER: Zheng Z 

PROVIDER: S-EPMC3924725 | biostudies-literature | 2013 Dec

REPOSITORIES: biostudies-literature