Title:
分子モデリングにおける解析的ヤコビアン計算のための方法
Document Type and Number:
Japanese Patent JP2004527027
Kind Code:
A
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.
Inventors:
Rosensal, Dan Yi.
Application Number:
JP2002561758A
Publication Date:
September 02, 2004
Filing Date:
November 02, 2001
Export Citation:
Assignee:
Protein Mechanics, Incorporated
International Classes:
G01R33/465; G01N21/33; G01N21/35; G06F17/13; G06F17/50; G06F19/16; G16C20/62; G06F19/18; (IPC1-7): G06F19/00
Attorney, Agent or Firm:
Hidesaku Yamamoto
Takaaki Yasumura
Natsuki Morishita
Takaaki Yasumura
Natsuki Morishita