Generate: A program for 3-D structure generation and conformational analysis of peptides and peptidomimetics

被引:2
作者
Bultinck, P
Augustynen, S
Hilbers, HW
Moret, EE
Tollenaere, JP
机构
[1] State Univ Ghent, Dept Inorgan & Phys Chem, B-9000 Ghent, Belgium
[2] Univ Utrecht, Utrecht Inst Pharmaceut Sci, Dept Med Chem, NL-3508 TB Utrecht, Netherlands
关键词
build-up; conformational analysis; peptide; peptidomimetic; Monte Carlo;
D O I
10.1002/jcc.10081
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The program Generate, aimed at generating 3-D structures for peptides and peptidomimetics, is presented. The algorithm is based on a build-up procedure, using a library of conformations of amino acid residues. This library is built from conformational analysis of amino acids placed in a di- or tripeptide environment to mimic the surroundings of the amino acid in a true peptide, considering different positions of the residue in the peptide chain (peptidyl fragment, NH3+-terminus or COO--terminus). Cis-trans isomerism in the amide bonds is taken into account by construction of rotamer libraries for different isomers. Water solvation is included through the GB/SA model. New amino acid residues can easily be added to the libraries. making it possible to generate conformations of peptidomimetics.
引用
收藏
页码:746 / 754
页数:9
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