Accession Number:

ADA224503

Title:

Microstructural Models of Interactions That Govern Protein Conformations

Descriptive Note:

Annual rept. 1 Jul 1989-1 May 1990,

Corporate Author:

WISCONSIN UNIV-MADISON DEPT OF CHEMICAL ENGINEERING

Personal Author(s):

Report Date:

1990-05-31

Pagination or Media Count:

10.0

Abstract:

A methodology for calculating hydrodynamic friction coefficients for globular proteins of complex shape is described and applied to the calculation of rotary and translation diffusion coefficients of lysozyme. The new algorithm is stable with respect to geometrical complexity and amenable to iterative solution on parallel computers. Our current work clarifies the role of three sets of assumptions 1 Assumptions associated with the generalized Stokes- Einstein theory 2 Assumptions on how to generate an appropriate surface using atomic coordinates to use in the theory 3 Assumptions on how to calculate the mobility of a rigid body defined by a molecular surface. Plans for next year include 1 computations involving internal motions, on high- performance parallel computer architectures and 2 simulation of folding of protein fragments. Both efforts are planned as first steps in describing the tertiary dynamics from interactions between secondary structures.

Subject Categories:

  • Biochemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE