Department of Chemistry and Biochemistry, University of Delaware, Newark, DE 19716, United States.
Department of Chemistry and Biochemistry, University of Delaware, Newark, DE 19716, United States.
Curr Opin Virol. 2018 Aug;31:82-91. doi: 10.1016/j.coviro.2018.08.007. Epub 2018 Sep 1.
The constant threat of viral disease can be combated by the development of novel vaccines and therapeutics designed to disrupt key features of virus structure or infection cycle processes. Such development relies on high-resolution characterization of viruses and their dynamical behaviors, which are often challenging to obtain solely by experiment. In response, all-atom molecular dynamics simulations are widely leveraged to study the structural components of viruses, leading to some of the largest simulation endeavors undertaken to date. The present work reviews exemplary all-atom simulation work on viruses, as well as progress toward simulating entire virions.
新型疫苗和疗法的研发旨在破坏病毒结构或感染周期过程中的关键特征，以此来对抗病毒疾病的持续威胁。此类研发依赖于对病毒及其动态行为的高分辨率描述，而仅通过实验往往难以获得这些信息。因此，全原子分子动力学模拟被广泛应用于研究病毒的结构组成部分，这也是迄今为止进行的规模最大的模拟研究之一。本文综述了病毒的全原子模拟工作以及在模拟整个病毒粒子方面的进展。
