TY - JOUR
T1 - Minimization of empirical energy functions in proteins including hydrophobic surface area effects
AU - Freyberg, Berthold Von
AU - Braun, Werner
PY - 1993/5
Y1 - 1993/5
N2 - 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.
AB - 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.
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U2 - 10.1002/jcc.540140503
DO - 10.1002/jcc.540140503
M3 - Article
AN - SCOPUS:84912130774
SN - 0192-8651
VL - 14
SP - 510
EP - 521
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
IS - 5
ER -