Theoretical biochemistry

FI Sklenar, F Eisenhaber, M Poncm, R Lavery. In DL Beveridge, R Lavery, eds. Theoretical Biochemistry and Molecular Biophysics. New York Adenine Press, 1990. 

L. Eriksson, Theoretical Biochemistry - Processes and Properties of Biological Systems, Elsevier Science, 2001. 

P. Carloni, U. Rothlisberger, Theoretical Biochemistry - Processes and Properties of Biological Systems, Eriksson, L. (ed.), Elsevier Science, 2001, p. 215. 

J.B. Matthew, in Theoretical Biochemistry and Molecular Biophysics, Vol. 2 Proteins, D. L. Beveridge, R. Lavery (eds), Adenine, Schenectady, NY,... 

D. M. Smith, S. D. Wetmore, and L. Radom, Theoretical Studies of Coenzyme-Bi2-Dependent Carbon-Skeleton Rearrangements, in Theoretical Biochemistry—Processes and Properties of Biological Systems, L. A. Ericksson, Ed., Elsevier, Amsterdam, The Netherlands, 2001, pp. 183-214. Electronic structure calculations are applied to the understanding and prediction of how enzymes can lower the barriers to the 1,2-shifts in radicals that occur in reactions catalyzed by B12. 

Theoretical Biochemistry Processes and Properties of Biological Systems L A. Eriksson (Editor)... 

John R. Sabin, Proceedings of the International Conference on Theoretical Biochemistry and Biophysics, Pt. 1. Proceedings of a conference held in Goa, India, 3-9 December... 

Mulholland AJ (2001) The QM/MM Approach to Enzymatic Reactions. In Theoretical Biochemistry, edited by L. A. Erikkson. Amsterdam Elsevier. 

Ericsson LA (ed) (2001) Theoretical Biochemistry. Processes and Properties in Biological Systems, Elsevier, Amsterdam. 

Theoretical Biochemistry — Processes and Properties of Biological Systems Theoretical and Computational Chemistry, Vol. 9 2001 Elsevier Science B.V. All rights reserved... 

Record, T., M. Olmsted and C. Anderson. (1990). Theoretical studies of the thermodynamics of ion interaction with DNA. Theoretical Biochemistry and Molecular Biophysics. Adenine Press. 

The accurate prediction of enzyme kinetics from first principles is one of the central goals of theoretical biochemistry. Currently, there is considerable debate about the applicability of TST to compute rate constants of enzyme-catalyzed reactions. Classical TST is known to be insufficient in some cases, but corrections for dynamical recrossing and quantum mechanical tunneling can be included. Many effects go beyond the framework of TST, as those previously discussed, and the overall importance of these effects for the effective reaction rate is difficult (if not impossible) to determine experimentally. Efforts are presently oriented to compute the quasi-thermodynamic free energy of activation with chemical accuracy (i.e., 1 kcal mol-1), as a way to discern the importance of other effects from the comparison with the effective measured free energy of activation. 

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