An exact algorithm for determining protein backbone structure from NH residual dipolar couplings

Abstract

We have developed a novel algorithm for protein backbone structure determination using global orientational restraints on internuclear bond vectors derived from residual dipolar couplings (RDCs) measured in solution NMR. The algorithm is a depth-first search (DPS) strategy that is built upon two low-degree polynomial equations for computing the backbone (/spl phi/, /spl psi/) angles, exactly and in constant time, from two bond vectors in consecutive peptide planes.