✦ LIBER ✦

Analytical first derivatives of molecular surfaces with respect to nuclear coordinates

✍ Scribed by Cossi, Maurizio; Mennucci, Benedetta; Cammi, Roberto

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 964 KB
Volume: 17
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(19960115)17:1<57::aid-jcc6>3.0.co;2-#

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✦ Synopsis

We present analytical expressions for the first derivatives of area and other geometrical quantities of polygonal tesserae defined on molecular surfaces. This is a necessary step in the calculation of free energy derivatives with respect to nuclear coordinates for molecular solutes, in the framework of the polarizable continuum method. An application to solute-solvent dispersion energy derivatives is presented.

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