Empirical valence bond

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.

Software

• Molaris
• Q

See also

• Electron equivalent

References

• Warshel A. and Weiss R. M., (1980). "An empirical valence bond approach for comparing reactions in solutions and in enzymes", Journal of the American Chemical Society, 102, 6218-6226.
• Warshel A. and Weiss R. M., (1981). "Empirical valence bond calculations of enzyme catalysis", Annals of the New York Academy of Sciences, 367, 370-382.