Ontology highlight
ABSTRACT:
SUBMITTER: Cardone A
PROVIDER: S-EPMC4409547 | biostudies-literature | 2015 May
REPOSITORIES: biostudies-literature
Cardone Antonio A Bornstein Aaron A Pant Harish C HC Brady Mary M Sriram Ram R Hassan Sergio A SA
Journal of computational chemistry 20150318 13
A method is proposed to study protein-ligand binding in a system governed by specific and nonspecific interactions. Strong associations lead to narrow distributions in the proteins configuration space; weak and ultraweak associations lead instead to broader distributions, a manifestation of nonspecific, sparsely populated binding modes with multiple interfaces. The method is based on the notion that a discrete set of preferential first-encounter modes are metastable states from which stable (pre ...[more]