Distance geometry and protein structure determination using NMR data

• Grant number: 13/01627-7
• Support Opportunities: Scholarships abroad - Research
• Start date: August 13, 2013
• End date: August 12, 2014
• Field of knowledge: Physical Sciences and Mathematics - Computer Science - Computational Mathematics
• Principal Investigator: Carlile Campos Lavor
• Grantee: Carlile Campos Lavor
• Host Investigator: Bruce Randall Donald
• Host Institution: Instituto de Matemática, Estatística e Computação Científica (IMECC). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Institution abroad: Duke University, United States

Abstract

The Molecular Distance Geometry Problem (MDGP) is the problem of finding the conformation of a molecule from inter-atomic distances. In some recent work, we proposed the Branch and Prune (BP) algorithm that was developed based on artificial instances of the MDGP, which allows the discretization of the problem, and hence the applicability of the BP algorithm. The algorithm explores a discrete search domain having the structure of a tree and prunes its infeasible branches by employing suitable pruning devices. In order to apply the algorithm in real instances, we need the information derived from Nuclear Magnetic Resonance (NMR) experiments which will be obtained from the NMR laboratory in the Duke University, associated to the group of Prof. Bruce Donald. (AU)