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分子动力学模拟中膜系统可视化的简史。

A brief history of visualizing membrane systems in molecular dynamics simulations.

作者信息

Corey R A, Baaden M, Chavent M

机构信息

Department of Biochemistry, University of Oxford, Oxford, United Kingdom.

Centre Nationale de la Recherche Scientifique, Laboratoire de Biochimie Théorique, Université Paris Cité, Paris, France.

出版信息

Front Bioinform. 2023 May 5;3:1149744. doi: 10.3389/fbinf.2023.1149744. eCollection 2023.

Abstract

Understanding lipid dynamics and function, from the level of single, isolated molecules to large assemblies, is more than ever an intensive area of research. The interactions of lipids with other molecules, particularly membrane proteins, are now extensively studied. With advances in the development of force fields for molecular dynamics simulations (MD) and increases in computational resources, the creation of realistic and complex membrane systems is now common. In this perspective, we will review four decades of the history of molecular dynamics simulations applied to membranes and lipids through the prism of molecular graphics.

摘要

从单个孤立分子到大型组装体层面理解脂质动力学和功能,如今比以往任何时候都更是一个密集的研究领域。脂质与其他分子,特别是膜蛋白的相互作用,目前得到了广泛研究。随着分子动力学模拟(MD)力场开发的进展以及计算资源的增加,创建逼真且复杂的膜系统如今已很常见。从这个角度出发,我们将通过分子图形学的视角回顾应用于膜和脂质的分子动力学模拟四十年的历史。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1257/10196259/832fd5e0aecd/fbinf-03-1149744-g001.jpg

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