The objective of the research proposed here is to calculate the dynamical and quantum mechanical properties of water at a fundamental level. Such theory is a prerequisite, it is claimed, to understanding the role of water as the primary solvent in biological systems.
The specific aim, outlined below, is to construct a theory and computer simulation of water which addresse explicitly the following properties of water: (i) intramolecular vibration; (ii) intramolecular vibration; (iii) the dynamical properties of water molecules, especially the self-diffusion constant; (iv) proton exchange events among 2 or more water molecules; (v) the stabilization of ionic species in aqueous solution, especially H+; and (vi) the anomalously high effective diffusion constant of H+ in H2O.
This aim will be accomplished using a new theory of water which includes, for the first time, quantum degrees of freedom, especially electron spin and orbital angular momentum. It is argued that these degrees of freedom play an essential role in the properties of water outlined above. Initially, the quantum mechanics will be incorporated into the theory using a classical representation of Dirac-Van Vleck valence bond theory. The end product of the theory is a molecular dynamics simulation of water which is approximately three times more complex (i.e., expensive to perform or time consuming) than presently existing """"""""central force"""""""" models of water. The theoretical formulation is unusual in that it draws upon techniques developed in three different fields, classical statistical mechanics, quantum chemistry and modern semiclassical scattering theory.
| Tropp, B E (1997) Cardiolipin synthase from Escherichia coli. Biochim Biophys Acta 1348:192-200 |
