Accurate proton-proton distance calculation and error estimation from NMR data for automated protein structure determination in AUREMOL [Elektronische Ressource] / vorgelegt von Jochen Markus Trenner

Accurate proton-proton distance calculation and error estimation from NMR data for automated protein structure determination in AUREMOL DISSERTATION ZUR ERLANGUNG DES DOKTORGRADES DER NATURWISSENSCHAFTEN (DR. RER. NAT.) DER NATURWISSENSCHAFTLICHEN FAKULTÄT III – BIOLOGIE UND VORKLINISCHE MEDIZIN DER UNIVERSITÄT REGENSBURG vorgelegt von Jochen Markus Trenner aus Regensburg 2/2006 Promotionsgesuch eingereicht am: 30.01.2006 Die Arbeit wurde angeleitet von: Prof. Dr. Dr. Hans Robert Kalbitzer Prüfungsausschuß Vorsitzender: Prof. Dr. Günter Hauska Erstgutachter: Prof. Dr. Dr. Hans Robert Kalbitzer Zweitgutachter: Prof. Dr. Eike Brunner Drittprüfer: Prof. Dr. Reinhard Sterner iiSummary In this dissertation the development of the NMR spectrum analysis program AUREMOL is continued. The goal of AUREMOL is to provide routines for an automatic protein structure determination from a minimum of experimental NMR data with a minimum of user intervention. General improvements are the establishment of a IUPAC compliant nomenclature for atom names in the different AUREMOL modules, the addition of a new strips tool that aids the user during a manual sequential assignment task and a correct implementation of the support for arbitrary motional models and finite relaxation delay in the spectrum simulation module RELAX.