Ontology highlight
ABSTRACT:
SUBMITTER: Perrin BS
PROVIDER: S-EPMC4110074 | biostudies-literature | 2014 Jul
REPOSITORIES: biostudies-literature
Perrin B Scott BS Miller Benjamin T BT Schalk Vinushka V Woodcock H Lee HL Brooks Bernard R BR Ichiye Toshiko T
PLoS computational biology 20140724 7
A module for fast determination of reduction potentials, E°, of redox-active proteins has been implemented in the CHARMM INterface and Graphics (CHARMMing) web portal (www.charmming.org). The free energy of reduction, which is proportional to E°, is composed of an intrinsic contribution due to the redox site and an environmental contribution due to the protein and solvent. Here, the intrinsic contribution is selected from a library of pre-calculated density functional theory values for each type ...[more]