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

Berthold Von Freyberg, Werner Braun

Research output: Contribution to journalArticle

62 Citations (Scopus)

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
Pages (from-to)510-521
Number of pages12
JournalJournal of Computational Chemistry
Volume14
Issue number5
DOIs
StatePublished - May 1 1993
Externally publishedYes

Fingerprint

Surface area
Energy Function
Gradient
Proteins
Protein
Dihedral angle
Mathematical Analysis
Cartesian
Minimise
Water
Calculate
Energy
Interaction
tendamistate

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

Minimization of empirical energy functions in proteins including hydrophobic surface area effects. / Von Freyberg, Berthold; Braun, Werner.

In: Journal of Computational Chemistry, Vol. 14, No. 5, 01.05.1993, p. 510-521.

Research output: Contribution to journalArticle

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