MSEED: A program for the rapid analytical determination of accessible surface areas and their derivatives

An algorithm for the rapid analytical determination of the accessible surface areas of solute molecules is described. The accessible surface areas as well as the derivatives with respect to the Cartesian coordinates of the atoms are computed by a program called “MSEED,” which is based in part on Con...

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Veröffentlicht in:	Journal of computational chemistry 1992-01, Vol.13 (1), p.1-11
Hauptverfasser:	Perrot, G., Cheng, B., Gibson, K.D., Vila, J., Palmer, K.A., Nayeem, A., Maigret, B., Scheraga, H.A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics
Online-Zugang:	Volltext
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