Ontology highlight
ABSTRACT:
SUBMITTER: Drechsel NJ
PROVIDER: S-EPMC4159216 | biostudies-literature | 2014 Sep
REPOSITORIES: biostudies-literature
Drechsel Nils J D NJ Fennell Christopher J CJ Dill Ken A KA Villà-Freixa Jordi J
Journal of chemical theory and computation 20140723 9
We present a new approach to the calculation of solvent-accessible surface areas of molecules with potential application to surface area based methods for determination of solvation free energies. As in traditional analytical and statistical approaches, this new algorithm, called TRIFORCE, reports both component areas and derivatives as a function of the atomic coordinates and radii. Unique to TRIFORCE are the rapid and scalable approaches for the determination of sphere intersection points and ...[more]