Faster Evaluation of Protein Energies and Energy Gradients
Abstract
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 31, 1998
- Accession Number
- ADA452081
Entities
People
- E. Eskow
- R. B. Schnabel
- R. H. Byrd
- W. J. Pullan
Organizations
- University of Colorado Boulder