Method for Generating Information of a 3-Dimensional Molecular Structure of a Molecule
Number of patents in Portfolio can not be more than 2000
United States of America Patent
Stats
-
N/A
Issued Date -
N/A
app pub date -
Jun 21, 2010
filing date -
Dec 19, 2007
priority date (Note) -
Abandoned
status (Latency Note)
Importance
Abstract
A method for generating information of a 3-dimensional molecular structure of a molecule, said method being executable by a computer under the control of a program stored in the computer, said method comprising the steps of: (a) receiving a 3-dimensional representation of the molecular structure of said molecule, comprising a first set of residue portions and a template; (b) repeating an optimization cycle, wherein a set of (b1) modifying the molecular structure of one or more of the first set of residue portions, (b2) relaxing said modified structure, and (b3) calculating an energy value of the structure and comparing said calculated value with a prestored base value or with a value calculated in a previously performed step (b3), is repeated; (c) until a predetermined criterion is fulfilled; and (d) outputting a data structure comprising information extracted from any of these steps to a storage medium or to a consecutive method. Preferably the 3-dimensional representation of said molecule comprises a set of hydrogen residues and step (b3) comprises the step of calculating the energy value of hydrogen bridges in the structure, and wherein said criterion of step (c) is comprised of a difference between the calculated value and the prestored base value or the previously calculated value.
First Claim
Family
International Classification(s)
Cited Art Landscape
Patent Citation Ranking
Recipient Email Address
Recipient Email Address
Comment
Recipient Email Address
Add to Portfolio(s)
To add this patent to one, or more, of your portfolios, simply click the add button.
This Patent is in these Portfolios:
Add to additional portfolios:
Last Refreshed On:
Changes done successfully