Exploring quantum computational, molecular docking, and molecular dynamics simulation with MMGBSA studies of ethyl-2-amino-4-methyl thiophene-3-carboxylate.

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作者： Aysha,Fatima ^[1] ; Ghazala,Khanum ^[2] ; Sanjay Kumar,Srivastava ^[1] ; Prabuddha,Bhattacharya ^[1] ; Akram,Ali ^[3] ; Himanshu,Arora ^[2] ; Nazia,Siddiqui ^[4] ; Saleem,Javed ^[5]

作者单位： S.O.S in Chemistry, Jiwaji University, Gwalior, India. ^[1] Department of Chemistry, CMP College, University of Allahabad, Prayagraj, India. ^[2] Department of Chemistry, Mrinalini Datta Mahavidyapith, Kolkata, India. ^[3] Department of Chemistry, University of Allahabad, Prayagraj, India. ^[4] Department of Chemistry, Dayalbagh Educational Institute, Agra, India. ^[5]

关键词 DFT ELF Hirshfeld analysis NBO NLO docking

主题词分子动力学模拟(Molecular Dynamics Simulation);谱学, 傅里叶变换红外(Spectroscopy, Fourier Transform Infrared);配体(Ligands);分子结构(Molecular Structure);量子论(Quantum Theory);光谱分析, 拉曼(Spectrum Analysis, Raman);分光光度法, 紫外线(Spectrophotometry, Ultraviolet)

DOI 10.1080/07391102.2023.2180667

PMID 37942665

发布时间 2023-11-13

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