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TRIFORCE: Tessellated semianalytical solvent exposed surface areas and derivatives

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dc.contributor Universitat de Vic. Escola Politècnica Superior
dc.contributor.author Drechsel, Nils
dc.contributor.author Fennell, C.J.
dc.contributor.author Dill, K.A.
dc.contributor.author Villà-Freixa, Jordi
dc.date.accessioned 2014-10-06T08:51:30Z
dc.date.available 2014-10-06T08:51:30Z
dc.date.created 2014
dc.date.issued 2014
dc.identifier.citation Drechsel, N. J. D., Fennell, C. J., Dill, K. A., & Villa-Freixa, J. (2014). TRIFORCE: Tessellated semianalytical solvent exposed surface areas and derivatives. Journal of Chemical Theory and Computation, 10(9), 4121-4132. ca_ES
dc.identifier.issn 1549-9618
dc.identifier.uri http://hdl.handle.net/10854/3343
dc.description.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. en
dc.format application/pdf
dc.format.extent 12 p. ca_ES
dc.language.iso eng ca_ES
dc.publisher American Chemical Society ca_ES
dc.rights (c) American Chemical Society
dc.rights Tots els drets reservats ca_ES
dc.subject.other Triforce ca_ES
dc.title TRIFORCE: Tessellated semianalytical solvent exposed surface areas and derivatives en
dc.type info:eu-repo/semantics/article ca_ES
dc.identifier.doi https://doi.org/10.1021/ct5002818
dc.relation.publisherversion http://pubs.acs.org/doi/abs/10.1021/ct5002818
dc.rights.accessRights info:eu-repo/semantics/closedAccess ca_ES
dc.type.version info:eu-repo/acceptedVersion ca_ES
dc.indexacio Indexat a WOS/JCR
dc.indexacio Indexat a SCOPUS ca_ES

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