Benjamin J. Coscia , Andrea R. Browning , Jeffrey M. Sanders , Mathew D. Halls
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引用次数: 0
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.
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.