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Accueil > Publications > Recherche par années > Années 1990 > 1991

Genest, M ; Stawarz, B ; Genest, D

Molecular modeling using noe intensity constraints

Journal de Chimie Physique et de Physico-Chimie Biologique 88 (11-12) 2573-2580

par Administrateur - publié le

Abstract :

A new constraint potential is proposed for the refinement of the three dimensional structure of biomolecules in solution from NMR data. This potential uses directly the experimentally measured NOE intensities and avoids the intermediate steps of interproton distance estimates. It is expressed as a function of the negative inverse of the sixth power of the NOE intensities (NOE-1/6) and is added to the classical potential energy function. The properties of this new NOE constraint potential are discussed and the corresponding program coded MUNIC for Modeling Using NOE Intensity Constraints is included in the GROMOS molecular simulation program.