Ontology highlight
ABSTRACT:
SUBMITTER: De Sancho D
PROVIDER: S-EPMC6132223 | biostudies-literature | 2015 Apr
REPOSITORIES: biostudies-literature
De Sancho David D Kubas Adam A Wang Po-Hung PH Blumberger Jochen J Best Robert B RB
Journal of chemical theory and computation 20150401 4
The pathways by which small molecules (substrates or inhibitors) access active sites are a key aspect of the function of enzymes and other proteins. A key problem in designing or altering such proteins is to identify sites for mutation that will have the desired effect on the substrate transport properties. While specific access channels have been invoked in the past, molecular simulations suggest that multiple routes are possible, complicating the analysis. This complexity, however, can be capt ...[more]