Concepedia

Study of new carbonitrile as an anti-muscular dystrophy agent: Crystal, vibrational spectroscopy, molecular docking, electronic and intermolecular interaction investigations by the DFT method

Arulraj Ramalingam, Chinnaraja Duraisamy, Hitler Louis, Rajalakshmi Ramarajan, Anna Imojara, Sivakumar Sambandam, Innocent Benjamin

Journal of Molecular Structure · 2023 · 26 citations · 53 references

Concepts

Natural SciencesChemistryMedicinal ChemistryComputational ChemistryDrug DiscoveryOrganic ChemistryInfrared SpectroscopyMolecular DockingSpectroscopy Of BiomoleculesCarbonyl Stretching FrequenciesComputational Vibrational SpectroscopyElectronic Structure AnalysisIntermolecular VibrationsLigand Binding AnalysisMolecular Docking AnalysisRotational-vibrational SpectroscopyVibrational Spectroscopy Of Metal-ligand Bonds

References

53

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations

Natural Sciences, Chemistry, Visualization +15

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

Garrett M. Morris, Ruth Huey, William Lindstrom et al. · Journal of Computational Chemistry · 2009 · 25K citations · Full text

Pharmacy, Bioinformatics, Medicinal Chemistry +13

<i>CrystalExplorer</i>: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals

Peter R. Spackman, Michael J. Turner, Joshua J. McKinnon et al. · Journal of Applied Crystallography · 2021 · 4.7K citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +16

Spectrometric identification of organic compounds

Journal of Molecular Structure · 1972 · 2.5K citations

Natural Sciences, Biochemistry, Chemistry +12

Vibrational Energy Distribution Analysis (VEDA): Scopes and limitations

Michał H. Jamróz · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2013 · 1.4K citations

Natural Sciences, Physics, Molecular Physics +7