Systematic Search of Constrained Molecular Conformations
نویسندگان
چکیده
The Problem: Accurate determination of the three-dimensional atomic structures of molecules is currently a bottleneck in drug design research and is a crucial part of understanding the molecular mechanisms of biological systems. The goal of this project is to systematically enumerate feasible conformations (three-dimensional configurations) of a flexible molecule, subject to a given set of constraints on the distances between atoms and on the torsional angles of rotatable bonds.
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