Minimization of empirical energy functions in proteins including hydrophobic surface area effects

Berthold Von Freyberg, Werner Braun

Research output: Contribution to journalArticlepeer-review

63 Scopus citations

Abstract

We present analytical expressions to calculate the gradient of the water-accessible surface area of proteins with respect to Cartesian coordinates and dihedral angles. A detailed mathematical analysis leads to corrected equations for the gradient calculation used previously in the ANAREA program. To study the hydrophobic effect of solvent-protein interactions, our expressions have been implemented to further improve the program package FANTOM. We used this version of FANTOM to minimize the ECEPPIS and the hydrophobic energy of tendamistat.

Original languageEnglish (US)
Pages (from-to)510-521
Number of pages12
JournalJournal of Computational Chemistry
Volume14
Issue number5
DOIs
StatePublished - May 1993
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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