Implementing the empirical valence bond method in openmm
The Empirical Valence Bond (EVB) approach (Warshel and Weiss 1980, 1981) is an approximation developed by Arieh Warshel to determine reaction free energies of enzymatic reactions by making the assumption that Rudy Marcus precise electron transfer theory of metals can be applied to electron transfers responsible for chemical catalysis in solution via a calibrated Hamiltonian.
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Empirical valence bond Wikipedia(Text) CC BY-SA