http://rdf.ncbi.nlm.nih.gov/pubchem/patent/US-2003055620-A1

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filingDate 2001-11-02-04:00^^<http://www.w3.org/2001/XMLSchema#date>
inventor http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_f44fa46e5b202da9982d4f62b34da82f
http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_313fb6ffadc06530ffc166b0f50ce406
publicationDate 2003-03-20-04:00^^<http://www.w3.org/2001/XMLSchema#date>
publicationNumber US-2003055620-A1
titleOfInvention Method for self-validation of molecular modeling
abstract The present invention provides for a method for validating a computer modeling of a molecular system. The method has the steps of selecting a model parameter of the molecular system; selecting a validation measure of the molecular system; simulating the molecular system by the computer modeling with the selected model parameter; then determining a value of the validation measure of said molecular system from the simulating step; and testing whether the value of the validation measure is in a predetermined range to validate the computer modeling. The method can be performed iteratively by varying the model parameter continuously, such as varying a temperature model parameter, or discretely, such as substituting for different residues in a protein.
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