Title:
粗粒度モデルを用いる生体膜をシミュレートするための方法、システム、およびコンピュータプログラム製品
Document Type and Number:
Japanese Patent JP2005529604
Kind Code:
A
Abstract:
A coarse grain model that mimics a lipid molecule, such as dimyristoylphosphatidylcholine (DMPC), is used to simulate self-assembly of a lamellar bilayer starting from a disordered configuration. The coarse grain model is orders of magnitude less demanding of CPU time compared to all-atom models. An initial bilayer-like structure is generated from a disordered configuration of the coarse grain models using a Monte Carlo simulation. The initial bilayer-like structure is refined using a molecular dynamics simulation. For relatively small systems, the molecular dynamics simulation can be performed under constant volume or constant pressure conditions. For larger systems, the molecular dynamics simulation is preferably performed under constant pressure conditions.
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Inventors:
Nielsen, Stephen O.
Lopez, Carlos F.
Moore, Preston Bee.
Crane, Michael Elle.
Lopez, Carlos F.
Moore, Preston Bee.
Crane, Michael Elle.
Application Number:
JP2004512936A
Publication Date:
October 06, 2005
Filing Date:
June 12, 2003
Export Citation:
Assignee:
The Trusties of the University of Pennsylvania
International Classes:
C12N15/00; G06F17/50; G06F19/00; G06G7/48; G06G7/58; (IPC1-7): C12N15/00; G06F19/00
Attorney, Agent or Firm:
Hidesaku Yamamoto
Takaaki Yasumura
Natsuki Morishita
Takaaki Yasumura
Natsuki Morishita