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Title: Fast computational methods for predicting protein structure from primary amino acid sequence

Abstract

The present invention provides a method utilizing primary amino acid sequence of a protein, energy minimization, molecular dynamics and protein vibrational modes to predict three-dimensional structure of a protein. The present invention also determines possible intermediates in the protein folding pathway. The present invention has important applications to the design of novel drugs as well as protein engineering. The present invention predicts the three-dimensional structure of a protein independent of size of the protein, overcoming a significant limitation in the prior art.

Inventors:
 [1]
  1. Knoxville, TN
Issue Date:
Research Org.:
UT-Battelle LLC/ORNL, Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1019406
Patent Number(s):
7983887
Application Number:
US Patent Application 11/796,418
Assignee:
UT-Battelle, LLC (Oak Ridge, TN)
Patent Classifications (CPCs):
G - PHYSICS G16 - INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS G16B - BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
DOE Contract Number:  
AC05-00OR22725
Resource Type:
Patent
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; 97 MATHEMATICS AND COMPUTING

Citation Formats

Agarwal, Pratul Kumar. Fast computational methods for predicting protein structure from primary amino acid sequence. United States: N. p., 2011. Web.
Agarwal, Pratul Kumar. Fast computational methods for predicting protein structure from primary amino acid sequence. United States.
Agarwal, Pratul Kumar. Tue . "Fast computational methods for predicting protein structure from primary amino acid sequence". United States. https://www.osti.gov/servlets/purl/1019406.
@article{osti_1019406,
title = {Fast computational methods for predicting protein structure from primary amino acid sequence},
author = {Agarwal, Pratul Kumar},
abstractNote = {The present invention provides a method utilizing primary amino acid sequence of a protein, energy minimization, molecular dynamics and protein vibrational modes to predict three-dimensional structure of a protein. The present invention also determines possible intermediates in the protein folding pathway. The present invention has important applications to the design of novel drugs as well as protein engineering. The present invention predicts the three-dimensional structure of a protein independent of size of the protein, overcoming a significant limitation in the prior art.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2011},
month = {7}
}

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Works referenced in this record:

A Directed Essential Dynamics Simulation of Peptide Folding
journal, May 2005


Low-frequency normal modes that describe allosteric transitions in biological nanomachines are robust to sequence variations
journal, May 2006


On the use of low-frequency normal modes to enforce collective movements in refining macromolecular structural models
journal, April 2004


Protein dynamics determined by backbone conformation and atom packing
journal, April 1997


Fast Protein Structure Prediction Using Monte Carlo Simulations with Modal Moves
journal, November 2003


Molecular Dynamics Simulations of Peptides and Proteins with Amplified Collective Motions
journal, June 2003


Normal vibrations of proteins: Glucagon
journal, March 1982


Langevin Model of the Temperature and Hydration Dependence of Protein Vibrational Dynamics
journal, June 2005


Understanding normal modes of proteins
journal, January 1994


Enzyme Dynamics During Catalysis
journal, February 2002