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Inside Cover: CONFECT: Conformations from an Expert Collection of Torsion Patterns (ChemMedChem 10/2013)
Author(s) -
Schärfer Christin,
SchulzGasch Tanja,
Hert Jérôme,
Heinzerling Lennart,
Schulz Benjamin,
Inhester Therese,
Stahl Martin,
Rarey Matthias
Publication year - 2013
Publication title -
chemmedchem
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.201390041
Subject(s) - conformational isomerism , protein data bank (rcsb pdb) , torsion (gastropod) , dihedral angle , cover (algebra) , chemistry , crystallography , generator (circuit theory) , stereochemistry , physics , hydrogen bond , molecule , thermodynamics , engineering , anatomy , biology , organic chemistry , mechanical engineering , power (physics)
The inside cover picture shows the conformational ensemble of AMP generated by CONFECT, a novel knowledge‐based conformer generator. Conformations are generated by using lists of “usual” torsion angles derived from CSD‐based frequency histograms (top left). One of the bioactive conformations of AMP is shown in the binding site of the protein from PDB complex 3TV2 (bottom right). For more details, see the Full Paper by Matthias Rarey et al. on p. 1690 ff.