你必须有足够的灵活性来接受训练，动力模拟器先生。

IF 3.9 2区化学 Q2 CHEMISTRY, APPLIED

Molecular Diversity Pub Date : 2024-08-01 Epub Date: 2023-07-12 DOI:10.1007/s11030-023-10689-5

Ammar Usman Danazumi, Haruna Isiyaku Umar

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引用次数: 0

摘要

本文强调了与分子动力学研究相关的两个主要问题：系统参数设置不当和数据解释误导。为了解决这些问题，我们主张在研究系统的框架内进行细致的系统参数化和对统计数据进行仔细的解释，并重点关注高质量和严格的模拟。我们的信旨在鼓励采用该领域的最佳实践。

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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You must be flexible enough to be trained, Mr. Dynamics simulator.

This article highlights two major problems associated with molecular dynamics studies: poor parameterization of systems and misleading interpretation of data. To address these issues, we advocate for meticulous system parameterization and careful interpretation of statistics within the framework of the study system, with a focus on high-quality and rigorous simulations. Our letter aims to encourage the adoption of the best practices in the field.

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来源期刊

Molecular Diversity 化学-化学综合

CiteScore

7.30

自引率

7.90%

发文量

219

审稿时长

2.7 months

期刊介绍： Molecular Diversity is a new publication forum for the rapid publication of refereed papers dedicated to describing the development, application and theory of molecular diversity and combinatorial chemistry in basic and applied research and drug discovery. The journal publishes both short and full papers, perspectives, news and reviews dealing with all aspects of the generation of molecular diversity, application of diversity for screening against alternative targets of all types (biological, biophysical, technological), analysis of results obtained and their application in various scientific disciplines/approaches including: combinatorial chemistry and parallel synthesis; small molecule libraries; microwave synthesis; flow synthesis; fluorous synthesis; diversity oriented synthesis (DOS); nanoreactors; click chemistry; multiplex technologies; fragment- and ligand-based design; structure/function/SAR; computational chemistry and molecular design; chemoinformatics; screening techniques and screening interfaces; analytical and purification methods; robotics, automation and miniaturization; targeted libraries; display libraries; peptides and peptoids; proteins; oligonucleotides; carbohydrates; natural diversity; new methods of library formulation and deconvolution; directed evolution, origin of life and recombination; search techniques, landscapes, random chemistry and more;