Molecular simulations of mixed-lipid bilayers

埃默里大学的James Kindt获得了理论与计算化学项目的奖励，以开发有效的计算方法来研究脂质混合物的分布。传统的分子动力学（MD）方法在这些系统中收敛速度太慢。这些新方法将蒙特卡罗突变步骤引入到半正则系综内的MD轨迹中，也为混合热力学和相平衡提供了见解。这些方法正被应用于各种日益复杂的系统。这项研究的最终目标是增加对生物膜结构和功能的了解。本科生积极参与这些研究项目。Kindt研究小组的成员根据他们的模拟制作了短视频，并将其上传到youtube和Teacher Tube。基于这些新的模拟方法的软件已经在免费的Gromacs分子动力学包中提供给研究界。

James Kindt of Emory University is supported by an award from the Theoretical and Computational Chemistry program to develop efficient computational methods to study the distributions of lipid mixtures. Conventional molecular dynamics (MD) methods converge far too slowly in these systems. These novel methods, which introduce Monte Carlo mutation steps into MD trajectories within the semi-grand canonical ensemble, also yield insight into mixing thermodynamics and phase equilibria. These methods are being applied to a variety of systems of increasing complexity.The ultimate goal of the research is an increased understanding of the structure and function of biomembranes. Undergraduates are actively involved in these research project. Members of the Kindt research group produce short videos based on their simulations and upload them to You Tube and Teacher Tube. Software based on these new simulation methods have made available to the research community in the freely available Gromacs molecular dynamics package.