Conformational stability, quantum computational, spectroscopic, molecular docking and molecular dynamic simulation study of 2-hydroxy-1-naphthaldehyde
Arun Sharma, Ghazala Khanum, Anuj Kumar, Aysha Fatima, Meenakshi Singh, Khamael M. Abualnaja, Khaled Althubeiti, S. Muthu, Nazia Siddiqui, Saleem Javed
Topics & Concepts
ChemistryNatural bond orbitalMolecular dynamicsHOMO/LUMOMoleculeIntermolecular forceBasis setDensity functional theoryComputational chemistryDocking (animal)Chemical shiftCarbon-13 NMRProton NMRHydrogen bondPhysical chemistryStereochemistryOrganic chemistryNursingMedicineNonlinear Optical Materials ResearchSynthesis and biological activityFree Radicals and Antioxidants