Faster Evaluation of Protein Energies and Energy Gradients

This paper describes a hybrid table lookup/exact calculation method (TLEC) for calculating both protein energies and energy gradients. The tables used are relatively small and contain the expected non-bonded and coulombic interaction energies and energy gradients between components of residues which form the protein. The protein energy is calculated using both these tables and exact computation of the actual energy when components are close enough such that their relative orientation gives a wide range in the possible energies. Supported in part by NSF grant CDA-9502956.