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• W2000320681 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 accuracy and memory usage. TRIFORCE calculates derivatives in the same manner, enabling application in force-dependent activities such as molecular geometry minimization. TRIFORCE is available free of charge for academic purposes as both a C++ library, which can be directly interfaced to existing molecular simulation packages, and a web-accessible application." @default.
• W2000320681 created "2016-06-24" @default.
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• W2000320681 date "2014-08-05" @default.
• W2000320681 modified "2023-09-26" @default.
• W2000320681 title "TRIFORCE: Tessellated Semianalytical Solvent Exposed Surface Areas and Derivatives" @default.
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• W2000320681 doi "https://doi.org/10.1021/ct5002818" @default.
• W2000320681 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4159216" @default.
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