Objectif This proposal concerns the development of torsion Monte Carlo minimization algorithm for computer simulations of protein folding in which the free energy function is obtained from potentials of mean force based on experimental high resolution x-ray structures of proteins. The mechanism by which a globular protein folds from the denatured state to the native conformation is one of the unsolved key problems in protein chemistry. Most globular proteins can spontaneously refold in vitro after being completely unfolded, hence the sequence of amino acid residues from which protein comprises contains all information required to generate its three-dimensional structure. A considerable effort has been directed to find the native conformation of proteins by theoretical methods. So far, no successful determination of the native protein conformation by these methods has been reported. Recently, we introduced a new torsion Monte Carlo minimization algorithm for the computer simulations of protein folding. In this method the concept of potential of mean force, based on high resolution x-ray protein structures, is used to obtain the free energy contributions of individual interactions in proteins. The method was successful in finding the native conformation of the small peptides considered to be the initiation sites of proteins. We will improve this method by introducing variable hydrogen bond strength and other enhancements to fold larger polypeptides and small, one domain proteins. The development of relatively inexpensive torsion Monte Carlo method should contribute to the general applicability of computer methods for the simulations of protein folding. Programme(s) IC-PECO/COPERNICUS - Scientific and technological cooperation between the European Community and European non-member countries, 1992- Thème(s) 0401 - CEEC participation in HUMAN CAPITAL & MOBILITY programme (NETWORKS) Appel à propositions Data not available Régime de financement CSC - Cost-sharing contracts Coordinateur Universidad Complutense de Madrid Contribution de l’UE Aucune donnée Adresse Ciudad Universitaria 28040 Madrid Espagne Voir sur la carte Coût total Aucune donnée Participants (2) Trier par ordre alphabétique Trier par contribution de l’UE Tout développer Tout réduire NATIONAL INSTITUTE OF CHEMISTRY Slovénie Contribution de l’UE Aucune donnée Adresse 19,Hajdrihova 19 1000 LJUBLJANA Voir sur la carte Coût total Aucune donnée Semmelweis University of Medicine Hongrie Contribution de l’UE Aucune donnée Adresse 9,Puskin 1444 Budapest Voir sur la carte Coût total Aucune donnée
