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
Topics & Concepts
ChemistryNatural bond orbitalMolecular dynamicsChemical shiftComputational chemistryMoleculeCarbon-13 NMRHOMO/LUMODensity functional theoryProton NMRPhysical chemistryStereochemistryOrganic chemistryNonlinear Optical Materials ResearchSynthesis and biological activityFree Radicals and Antioxidants