DFT, Molecular Docking, Molecular Dynamics Simulation, MMGBSA Calculation and Hirshfeld Surface Analysis of 5-Sulfosalicylic Acid

Aysha Fatima,Himanshu Arora,Prabuddha Bhattacharya,Nazia Siddiqui,Khamael M. Abualnaja,Pankaj Garg,Saleem Javed

Journal of Molecular Structure（2023）

引用 7|浏览14

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摘要

•Experimental and theoretical spectral characterization of 5-SSA.•Hirshfeld surface analysis, MEP surface, ELF diagram explored.•FMO, UV–Vis analysis and molecular docking.•Molecular dynamic simulations with MMGBSA analysis.

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关键词

Optimization,MEP,ELF,Docking,MDS,MMGBSA

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