Title :
Molecular modeling in protein design and engineering
Author :
Momany, Frank A.
Author_Institution :
Polygen Corp., Waltham, MA, USA
Abstract :
The graphics, energy minimization, and molecular dynamics simulations of the proteins are discussed. They were carried out using QUANTA/CHARMm graphics and molecular mechanics modeling programs. The molecular mechanics and dynamics calculations included terms for bond stretching, bond angle bending, torsional potentials, improper out-of-plane forces, electrostatic Coulombic forces, and van der Waals interactions for all atom-atom interactions in the proteins, and water interaction terms for solvation effects where solvent was included. Problems encountered in protein engineering are described
Keywords :
molecular biophysics; molecular dynamics method; physiological models; proteins; QUANTA/CHARMm graphics; atom-atom interactions; bond angle bending; bond stretching; electrostatic Coulombic forces; energy minimization; improper out-of-plane forces; molecular dynamics simulations; molecular mechanics modeling; protein design; protein engineering; solvation effects; torsional potentials; van der Waals interactions; water interaction terms; Amino acids; Bonding; Design engineering; Genetic mutations; Graphics; Protein engineering; Sequences; Shape; Testing; Visualization;
Conference_Titel :
Engineering in Medicine and Biology Society, 1989. Images of the Twenty-First Century., Proceedings of the Annual International Conference of the IEEE Engineering in
Conference_Location :
Seattle, WA
DOI :
10.1109/IEMBS.1989.96511
