TRIFORCE: Tessellated Semianalytical Solvent Exposed Surface Areas and Derivatives.

ABSTRACT: 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 numerical estimation of the surface areas, derivatives, and other properties that can be associated with the surface area facets. The algorithm performs a special tessellation and semianalytical integration that uses a precomputed look-up table. This provides a simple way to balance numerical accura

SUBMITTER: Drechsel NJ 

PROVIDER: S-EPMC4159216 | biostudies-literature | 2014 Sep

REPOSITORIES: biostudies-literature