Microscopic Dynamics of Biomolecular Reactions

Period of Performance: 03/01/1988 - 08/31/1988


Phase 1 SBIR

Recipient Firm

Chemical Dynamics Corp.
Upper Marlboro, MD 20772
Principal Investigator


The long-term objective of this research project is the development of practical theoretical methods to provide microscopic description of the dynamics of biomolecular reactions. The routine determination of the factors controlling biomolecular reaction rates is essential to elucidating the microscopic mechanisms underlying many of the biochemical processes occurring in living organisms. The availability of these new methods will have impact on many areas of health-related research. Since all biological reactions occur in condensed phase, the major challenge is to describe the many-body effect of the solvent on the dynamics of the reaction. The approach taken here is to extend and adapt the most practical and reliable method of gas- phase reaction rate theory to treat reactions in solution. The gas- phase theory is well established and also provides a convenient framework for including the solvent effects in a number of ways. Several methods will be explored from simple approximate models that have the advantage of computational ease, to more detailed dynamical treatments employing stochastic modeling. Besides providing novel methods for gaining insight into the dynamics of condensed-phase reactions, this research is also expected to produce a computer program to be marketed independently or combined with other related packages.