Project Details


A main objective of theoretical computational chemistry is to provide
meaningful quantitative insight into practical chemical applications.
However, the compute-intensive nature of most theoretical calculations
precludes application to large macromolecular systems. Extension of
theory into the realm of macromolecular phenomena requires computational
methods that are efficient and that have well-behaved scaling properties.

We propose to develop and apply improved biomolecular force fields to
study biological macromolecules in solution. In particular, we intend to
extend conventional models to take into account many-body effects using
the recently developed chemical potential equalization (CPE) method based
on density-functional theory. Applications of the method will focus on
highly ionic systems where many-body effects are dominant such as DNA and
modified DNA analogs, and DNA binding proteins. We further propose to
develop hybrid QM/MM methods to study chemical reactions of
macromolecules in solution such as the HIV-1 reverse transcriptase
enzyme. Hybrid force fields will be derived rigorously using the electron
density as the basic variable by combining the CPE method with new
linearly scaling density-functional methods. We anticipate the proposed
theoretical methods will overcome many of the difficulties inherent in
conventional models, and be of general utility to the field of molecular
Effective start/end date4/21/9610/20/97


  • Chemistry(all)


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