解释现代炼金术自由能方法用于药物发现

IF 3.7 Q2 CHEMISTRY, PHYSICAL

ACS Physical Chemistry Au Pub Date : 2023-10-04 DOI:10.1021/acsphyschemau.3c00033

Darrin M. York*,

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引用次数: 0

摘要

本观点提供了当前最先进的炼金术自由能方法及其在药物发现中的作用的背景解释，并重点介绍了精选的新兴技术。叙述试图回答关于自由能模拟“幕后”发生了什么的基本问题，并为如何运行模拟和分析结果提供一般指导。希望这项工作将为该领域的学生和科学家提供有价值的介绍。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Modern Alchemical Free Energy Methods for Drug Discovery Explained

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Modern Alchemical Free Energy Methods for Drug Discovery Explained

This Perspective provides a contextual explanation of the current state-of-the-art alchemical free energy methods and their role in drug discovery as well as highlights select emerging technologies. The narrative attempts to answer basic questions about what goes on “under the hood” in free energy simulations and provide general guidelines for how to run simulations and analyze the results. It is the hope that this work will provide a valuable introduction to students and scientists in the field.

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来源期刊

ACS Physical Chemistry Au 物理化学-

CiteScore

3.70

自引率

0.00%

发文量

期刊介绍： ACS Physical Chemistry Au is an open access journal which publishes original fundamental and applied research on all aspects of physical chemistry. The journal publishes new and original experimental computational and theoretical research of interest to physical chemists biophysical chemists chemical physicists physicists material scientists and engineers. An essential criterion for acceptance is that the manuscript provides new physical insight or develops new tools and methods of general interest. Some major topical areas include:Molecules Clusters and Aerosols; Biophysics Biomaterials Liquids and Soft Matter; Energy Materials and Catalysis