A comprehensive analysis of the spectroscopic and drug-like properties of dimethyl 5-hydroxybenzene-1,3-dicarboxylate: insights from DFT and MD simulations

IF 1.9 4区化学 Q4 CHEMISTRY, PHYSICAL

Molecular Simulation Pub Date : 2024-09-09 DOI:10.1080/08927022.2024.2397463

Mamta Pal, Anushree Maurya, Raj Shukla, Zohra Siddiqui, Shilendra Kumar Pathak, Ruchi Srivastava, Vikas K. Shukla, Onkar Prasad, Leena Sinha

引用次数: 0

Abstract

An in-depth investigation was undertaken to explore the ground-state molecular and electronic structure of Dimethyl 5-hydroxybenzene-1,3-dicarboxylate (D5HD). The potential energy scan of D5HD at v...

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全面分析 5-羟基苯-1,3-二甲酸二甲酯的光谱和类药物特性：DFT 和 MD 模拟的启示

研究人员对 5-羟基苯-1,3-二甲酸二甲酯（D5HD）的基态分子结构和电子结构进行了深入研究。D5HD在v...

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

Molecular Simulation 化学-物理：原子、分子和化学物理

CiteScore

3.80

自引率

9.50%

发文量

128

审稿时长

3.1 months

期刊介绍： Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation. Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics. The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged. Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.