Conformational Analysis, Solvent-Accessible Surface and Geometric Extent of Inhibitors and Substrates

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Title:Conformational Analysis, Solvent-Accessible Surface and Geometric Extent of Inhibitors and Substrates
Creators:
Froeyen, Matheus
De Winter, Hans
Herdewijn, Piet
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 71, 6, pp. 842-858
Uncontrolled Keywords:Conformation, Peptides, Hydrophobic interactions, Solvent accessible surface, Active sites, Receptors, Monte Carlo calculations, Enzymes, Hydrogen bonds

Abstract

Peptide ligands are known to often bind in an extended conformation to maximize the contact surface with the receptor. The complementarity of shape and surface is a very important factor contributing to the stability of a ligand receptor complex. In this communication we try to answer the following questions: What is the influence of conformation on the surface area? Do ligands maximize their contact surface with the receptor to increase stability of the complex? <p>

Title:Conformational Analysis, Solvent-Accessible Surface and Geometric Extent of Inhibitors and Substrates
Creators:
Froeyen, Matheus
De Winter, Hans
Herdewijn, Piet
Uncontrolled Keywords:Conformation, Peptides, Hydrophobic interactions, Solvent accessible surface, Active sites, Receptors, Monte Carlo calculations, Enzymes, Hydrogen bonds
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:71
Number:6
Page Range:pp. 842-858
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20060842UNSPECIFIED
ID Code:2511
Item Type:Article
Deposited On:06 Feb 2009 17:19
Last Modified:06 Feb 2009 16:19

Citation

Froeyen, Matheus; De Winter, Hans; Herdewijn, Piet (2006) Conformational Analysis, Solvent-Accessible Surface and Geometric Extent of Inhibitors and Substrates. Collection of Czechoslovak Chemical Communications, 71 (6). pp. 842-858. ISSN 0010-0765

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