生物分子-纳米材料相互作用的自由能计算

IF 1.9 3区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY
Hongze Fu, Yinbang Zhu, Qu Chen
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引用次数: 0

摘要

在计算化学和分子建模中,生物大分子(BMs)和纳米材料(NMs)之间的相互作用在各种物理和生物过程中起着至关重要的作用,并对材料的发现和开发具有重大影响。虽然有大量文献涉及药物与目标相互作用的自由能计算,但专门针对 BM-NM 相互作用的综述相对较少。本手稿旨在填补这一空白,全面概述了应用最广泛、最成熟的自由能计算方法。它详细分析了这些方法的优势和局限性,并讨论了它们对 BM-NM 系统的适用性。这项工作旨在为自由能计算提供见解,并为该领域的未来研究提供指导。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Free energy calculations in biomolecule-nanomaterial interactions
In computational chemistry and molecular modeling, the interactions between biomolecules (BMs) and nanomaterials (NMs) play a crucial role in various physical and biological processes, and have significant implications in material discovery and development. While there is extensive literature on free energy calculations for drug-target interactions, reviews specifically addressing BM-NM interactions are relatively scarce. This manuscript aims to fill in this gap by presenting a comprehensive overview of the most widely used and well-established methods for free energy calculations. It provides a detailed analysis of the advantages and limitations of these methods and discusses their applicability to BM-NM systems. This work is intended to offer insights into free energy calculations and serve as a guide for future research in this field.
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来源期刊
Frontiers in Physics
Frontiers in Physics Mathematics-Mathematical Physics
CiteScore
4.50
自引率
6.50%
发文量
1215
审稿时长
12 weeks
期刊介绍: Frontiers in Physics publishes rigorously peer-reviewed research across the entire field, from experimental, to computational and theoretical physics. This multidisciplinary open-access journal is at the forefront of disseminating and communicating scientific knowledge and impactful discoveries to researchers, academics, engineers and the public worldwide.
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