Obiettivo 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. Programma(i) IC-PECO/COPERNICUS - Scientific and technological cooperation between the European Community and European non-member countries, 1992- Argomento(i) 0401 - CEEC participation in HUMAN CAPITAL & MOBILITY programme (NETWORKS) Invito a presentare proposte Data not available Meccanismo di finanziamento CSC - Cost-sharing contracts Coordinatore Universidad Complutense de Madrid Contributo UE Nessun dato Indirizzo Ciudad Universitaria 28040 Madrid Spagna Mostra sulla mappa Costo totale Nessun dato Partecipanti (2) Classifica in ordine alfabetico Classifica per Contributo UE Espandi tutto Riduci tutto NATIONAL INSTITUTE OF CHEMISTRY Slovenia Contributo UE Nessun dato Indirizzo 19,Hajdrihova 19 1000 LJUBLJANA Mostra sulla mappa Costo totale Nessun dato Semmelweis University of Medicine Ungheria Contributo UE Nessun dato Indirizzo 9,Puskin 1444 Budapest Mostra sulla mappa Costo totale Nessun dato
