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MODELLING AND SIMULATION OF LIPID CRYSTALS AND LIPID BILAYERS

MODELLING AND SIMULATION OF LIPID CRYSTALS AND LIPID BILAYERS
脂质晶体和脂质双层的建模和模拟
批准号：
3896425
负责人：
B R BROOKS
金额：
$0.0万
依托单位：
CENTER FOR INFORMATION TECHNOLOGY
依托单位国家：
美国
项目类别：
财政年份：
--
资助国家：
美国
项目状态：
未结题
起止时间：
至
来源：
https://reporter.nih.gov/project-details/3896425
关键词：
bioenergetics computer data analysis computer simulation crystallization lipids macromolecule membrane activity membrane lipids membrane model membrane proteins molecular energy level

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中文摘要
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英文摘要
The long range goal of this project is to be able to accurately simulate membrane bound peptides and proteins. Current work involves the simulations of a small lipid crystal (DPPE) using many different energy parameter sets and comparing the results. The analysis of the theoretical crystal involves calculation of the pressure, energy, atomic fluctuation, and atomic deviation from crystal observables. The results are used to generate better energy parameters. Future work after optimizing the energy parameters, will be to model and simulate a lipid bilayer, and then model other macromolecules in the membrane environment.
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MOLECULAR DYNAMICS SIMULATIONS OF BIOLOGICAL MACROMOLECULES
MOLECULAR DYNAMICS SIMULATIONS OF BIOLOGICAL MACROMOLECULES
DEVELOP0MENT OF ADVANCED COMPUTER HARDWARE AND SOFTWARE
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