Methods for determining correlated residues in a protein or other biopolymer using molecular dynamics

The invention provides methods and systems of determining biopolymer profiles and correlations between structural units (residues) of a biopolymer based on sampling of the conformational space available to the molecule. The correlations between these structural units can further be used to find netw...

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Bibliographic Details
Main Authors PAULA I. LARIO, POWELL PATRICK CHENG TAN, TOMAS RODINGER, SURJIT B. DIXIT, JOHANNES MULLEGGER
Format Patent
LanguageEnglish
Published 13.08.2009
Subjects
BEER
BIOCHEMISTRY
CALCULATING
CHEMISTRY
COMBINATORIAL CHEMISTRY
COMPOSITIONS THEREOF
COMPUTING
COUNTING
CULTURE MEDIA
ELECTRIC DIGITAL DATA PROCESSING
ENZYMOLOGY
INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS
INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIRCHEMICAL OR PHYSICAL PROPERTIES
LIBRARIES, e.g. CHEMICAL LIBRARIES, IN SILICOLIBRARIES
MEASURING
METALLURGY
MICROBIOLOGY
MICROORGANISMS OR ENZYMES
MUTATION OR GENETIC ENGINEERING
ORGANIC CHEMISTRY
PEPTIDES
PHYSICS
PROPAGATING, PRESERVING OR MAINTAINING MICROORGANISMS
SPIRITS
TESTING
VINEGAR
WINE
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Summary:The invention provides methods and systems of determining biopolymer profiles and correlations between structural units (residues) of a biopolymer based on sampling of the conformational space available to the molecule. The correlations between these structural units can further be used to find networks within a biopolymer such as the coupled residue networks in a protein. The invention also provides for designing and engineering biopolymers including polypeptides, nucleic acids and carbohydrates using the information derived from the conformation clustering and subsequent methods described herein.
Bibliography:Application Number: AU20090211148