Physics-based molecular modeling of biosurfactants

IF 7.9 2区 化学 Q1 CHEMISTRY, PHYSICAL Current Opinion in Colloid & Interface Science Pub Date : 2023-10-30 DOI:10.1016/j.cocis.2023.101760
Benjamin J. Coscia , Andrea R. Browning , Jeffrey M. Sanders , Mathew D. Halls
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Abstract

Physics-based molecular simulation is a potentially transformative tool in the field of biosurfactants. Years of research and software development have culminated in reliable and accessible techniques for applying simulation to a variety of research problems. Simulation tools can be used to probe a wide range of atomic-scale phenomena from single molecule conformational behavior to large scale aggregation in solution and at interfaces. In recent years, researchers are increasingly finding ways to incorporate insights from molecular simulation into biosurfactant research. In this review, we highlight recent advances in simulation of biosurfactants, with discussion centered on the role of all-atom and coarse-grained molecular dynamics as well as some discussion of quantum mechanics. We also offer perspective on the future of biosurfactant simulation where we consider ways to improve the practical usefulness of simulation results as well as the most effective way to leverage simulation for faster and truly novel innovation.

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基于物理的生物表面活性剂分子建模
在生物表面活性剂领域,基于物理的分子模拟是一种潜在的变革工具。多年的研究和软件开发已经在可靠和可访问的技术中达到了顶峰,这些技术可以将模拟应用于各种研究问题。模拟工具可以用来探测从单分子构象行为到溶液和界面中的大规模聚集的广泛的原子尺度现象。近年来,研究人员越来越多地寻找将分子模拟的见解纳入生物表面活性剂研究的方法。本文综述了生物表面活性剂模拟的最新进展,重点讨论了全原子和粗粒度分子动力学的作用以及量子力学的一些讨论。我们还提供了对生物表面活性剂模拟的未来的看法,我们考虑了提高模拟结果的实际用途的方法,以及利用模拟进行更快和真正新颖创新的最有效方法。
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来源期刊
CiteScore
16.50
自引率
1.10%
发文量
74
审稿时长
11.3 weeks
期刊介绍: Current Opinion in Colloid and Interface Science (COCIS) is an international journal that focuses on the molecular and nanoscopic aspects of colloidal systems and interfaces in various scientific and technological fields. These include materials science, biologically-relevant systems, energy and environmental technologies, and industrial applications. Unlike primary journals, COCIS primarily serves as a guide for researchers, helping them navigate through the vast landscape of recently published literature. It critically analyzes the state of the art, identifies bottlenecks and unsolved issues, and proposes future developments. Moreover, COCIS emphasizes certain areas and papers that are considered particularly interesting and significant by the Editors and Section Editors. Its goal is to provide valuable insights and updates to the research community in these specialized areas.
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