A New Method for Biomembrane Simulations

生物膜模拟的新方法

• 批准号: 6520568
• 负责人: Gregory A. Voth
• 金额: $ 22.5万
• 依托单位: UNIVERSITY OF UTAH
• 依托单位国家: 美国
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-06-01 至 2005-05-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6520568
• 关键词: computer simulation; lipid bilayer membrane; membrane activity; membrane model; molecular dynamics

This project involves a new computational methodology developed to address a fundamental challenge in the computer simulation of complex biomolecular systems: the interfacing and feedback between multiple spatial and temporal scales. Biomolecular systems can possess dynamics that occur on time scales ranging from the microscopic (nanoseconds) to the macroscopic (milliseconds to hours), and on length scales from Angstroms to millimeters and beyond. The specific goal of the project will be to simulate such processes in lipid bilayers (cell membranes). The focus will therefore be on the development and application of the new simulation technology to explore the nonlinear response of biomembranes to external perturbations such as mechanical stresses, pH gradients, osmotic forces, etc. The research will utilize an integrated computer simulation capability to link the microscopic, atomic level simulation information with macro-scale, continuum-level modeling. Viewed in its broadest context, this interdisciplinary project represents a step toward the eventual simulation of the key components of living organisms beginning with atomistic simulation information at its foundation. In the shorter term, the capability to model the response of a cell membrane to various environmental perturbations opens a pathway to design agents to modulate the properties of cell membranes in other contexts; for example, to increase/decrease susceptibility to lysis, to modulate permeability of specific bilayers in order to increase drug transport and to help design novel liposomes for drug delivery purposes.

该项目涉及一种新的计算方法，旨在解决复杂生物分子系统的计算机模拟中的基本挑战：多个空间和时间尺度之间的接口和反馈。生物分子系统可以具有从微观（纳秒）到宏观（毫秒至小时）的时间尺度上发生的动力学，以及从埃昂斯特罗姆（Angstroms）到毫米及以后的长度尺度。该项目的具体目标是在脂质双层（细胞膜）中模拟此类过程。 The focus will therefore be on the development and application of the new simulation technology to explore the nonlinear response of biomembranes to external perturbations such as mechanical stresses, pH gradients, osmotic forces, etc. The research will utilize an integrated computer simulation capability to link the microscopic, atomic level simulation information with macro-scale, continuum-level modeling.在最广泛的背景下，这个跨学科项目代表了朝着最终模拟生物的关键组成部分迈出的一步，从其基础上以原子模拟信息开始。在较短的术语中，模拟细胞膜对各种环境扰动的响应的能力为设计药物在其他情况下调节细胞膜的性质打开了途径；例如，为了增加/降低对裂解的敏感性，以调节特定双层的渗透性，以增加药物运输并帮助设计新型的脂质体以用于药物输送目的。