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Simulation assisted structure determination using NMR

Award Information
Agency: Department of Health and Human Services
Branch: National Institutes of Health
Contract: PHS2001-2
Agency Tracking Number: 1R41GM062720-01A1
Amount: $119,780.00
Phase: Phase I
Program: STTR
Solicitation Topic Code: N/A
Solicitation Number: N/A
Timeline
Solicitation Year: N/A
Award Year: 2001
Award Start Date (Proposal Award Date): N/A
Award End Date (Contract End Date): N/A
Small Business Information
431 WEST ST NW VIENNA, VA 22180
VIENNA, VA 22180
United States
DUNS: N/A
HUBZone Owned: No
Woman Owned: No
Socially and Economically Disadvantaged: No
Principal Investigator
 XIONGWU WU
 (202) 687-8682
 WUXIONGWU@HOTMAIL.COM
Business Contact
 WANG, BILLY D
Phone: (703) 798-4375
Email: BWANG2000@HOTMAIL.COM
Research Institution
N/A
Abstract

DESCRIPTION (provided by applicant) Development of a computational tool for
high throughput protein structure determination using NMR residential dipolar
coupling restraints is proposed. NMR residual dipolar couplings, which provide
long-range orientation information of protein structures, are much easier to
obtain experimentally than other structural information. This long-range
orientation ordering information is proposed to be used as a complementary to
our refined force field, which by itself can describe a protein structure to
certain accuracy. The native structure of a protein is identified through an
efficient conformational search using the self-guided molecular dynamics
simulation method. The incorporation of NMR residual dipolar coupling
information into the force field will help the protein folding simulation
converge to the native structure, enhance the accuracy of simulation result,
and make the native structure distinguishable from other low energy structures.
We expect this development will provide a more expedient and less expensive
method for protein structure determination than current NMR methods, and
achieve high throughout protein structure determination.
PROPOSED COMMERCIAL APPLICATION: NOT AVAILABLE

* Information listed above is at the time of submission. *

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