Molecular Modeling and Simulations of Peptide-Polymer Conjugates.

IF 7.6 2区 工程技术 Q1 CHEMISTRY, APPLIED
Phillip A Taylor, Arthi Jayaraman
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引用次数: 20

Abstract

Peptide-polymer conjugates are a class of soft materials composed of covalently linked blocks of protein/polypeptides and synthetic/natural polymers. These materials are practically useful in biological applications, such as drug delivery, DNA/gene delivery, and antimicrobial coatings, as well as nonbiological applications, such as electronics, separations, optics, and sensing. Given their broad applicability, there is motivation to understand the molecular and macroscale structure, dynamics, and thermodynamic behavior exhibited by such materials. We focus on the past and ongoing molecular simulation studies aimed at obtaining such fundamental understanding and predicting molecular design rules for the target function. We describe briefly the experimental work in this field that validates or motivates these computational studies. We also describe the various models (e.g., atomistic, coarse-grained, or hybrid) and simulation methods (e.g., stochastic versus deterministic, enhanced sampling) that have been used and the types of questions that have been answered using these computational approaches.

肽-聚合物共轭物的分子建模与模拟。
多肽-聚合物缀合物是一类由共价连接的蛋白质/多肽和合成/天然聚合物组成的软材料。这些材料在生物应用中非常有用,例如药物传递,DNA/基因传递和抗菌涂层,以及非生物应用,例如电子,分离,光学和传感。鉴于其广泛的适用性,有动机去理解这些材料的分子和宏观结构、动力学和热力学行为。我们专注于过去和正在进行的分子模拟研究,旨在获得这些基本的理解和预测目标函数的分子设计规则。我们简要地描述了在这个领域的实验工作,验证或激励这些计算研究。我们还描述了已经使用的各种模型(例如,原子模型、粗粒度模型或混合模型)和模拟方法(例如,随机与确定性、增强抽样),以及使用这些计算方法已经回答的问题类型。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Annual review of chemical and biomolecular engineering
Annual review of chemical and biomolecular engineering CHEMISTRY, APPLIED-ENGINEERING, CHEMICAL
CiteScore
16.00
自引率
0.00%
发文量
25
期刊介绍: The Annual Review of Chemical and Biomolecular Engineering aims to provide a perspective on the broad field of chemical (and related) engineering. The journal draws from disciplines as diverse as biology, physics, and engineering, with development of chemical products and processes as the unifying theme.
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