论文信息 - A method for determining reaction paths in large molecules: application to myoglobin

A method for determining reaction paths in large molecules: application to myoglobin

Abstract An algorithm is described for determining reaction paths between two known structures with many degrees of freedom. The method uses first-derivative techniques to optimize the entire path between the two end forms subject to certain constraints. The stability and convergence properties of the method are illustrated by applications to structural transitions in two test systems (cyclohexane and dialanine) and to a conformational change involving all degrees of freedom in the protein, myoglobin, with 1531 atoms.

Ron Elber | Martin Karplus | M. Karplus | R. Elber

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