Computational Model Optimization for Enzyme Design Applications
Abstract
The major accomplishments of this project are the development of a two-body-decomposable electrostatic potential energy function that accurately reproduces continuum electrostatic energies computed using the finite difference Poisson-Boltzmann (PB) method, and the enhancement of the activity of the naturally occurring E. coli chorismate mutase (EcCM) enzyme through computational design. Although the stated milestone of creating a novel chorismate mutase (CM) was not achieved, the enhancement of the underlying computational model through the development of the two-body PB method will facilitate the future design of novel protein catalysts.
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 31, 2004
- Accession Number
- ADA427954
Entities
People
- Barry H. Honig
- Leslie Greengard
- Stephen L. Mayo
Organizations
- California Institute of Technology