An Approach to Developing Analytical Potential Functions for Non-Covalent Interactions

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With this grant in the Theoretical and Computational Program of the Chemistry Division, Professor Kollman will develop a new approach to the construction of intermolecular potentials for use in molecular mechanics and molecular dynamics simulation of biomolecules. He will focus on two issues: first, the addition of non-additive non-bonded energy terms to the standard intermolecular potential which will have an important impact on the ability to simulate structures and energies realistically for the widest range of molecules and, secondly, a general analysis of the functional forms and parameters in such potentials. The non-additive effects will be built into the potential by explicitly incorporating polarization effects into the force field. Professor Kollman has developed a new model which can represent liquid water better than other non-additive models and leads to an excellent reproduction of the properties of dilute ionic solutions. He will extend this model to other simple solvents and solutes in order to validate it as a general method for studying molecular liquids and solutions by computer based approaches. The model will be tested against solutions of simple ions, salts, and small organic molecules as well as organic macrocycles/ionophores. %%% The ability to simulate the interactions of biomolecules by means of molecular mechanics and dynamics will lead to a better understanding of elementary biological processes in such areas as drug design and electron transport. The intermolecular potentials developed by Professor Kollman are a key component of these simulations.