Ligand-based drug design : I. conformational studies of GBR 12909 analogs as cocaine antagonists; II. 3d-QSAR studies of salvinorin a analogs as kappa opioid agonists
A molecular dynamics simulation based principal component analysis framework for computation of multi-scale modeling of protein and its interaction with solvent
Pharmacophore derivation using discotech and comparison of semi-emperical, AB initio and density functional CoMFA studies for sigma 1 and sigma 2 receptor-ligands
Oxidation of dimethyl-ether and ethylene in the atmosphere and combustion environment and thermodynamic studies on hydrofluorocarbons using ab initio calculation methods
Section I: Thermodynamic properties of hydrocarbon radicals, peroxy hydrocarbon molecules and radicals Section II: Kinetics and reaction mechanisms for : (1) chloroform pyrolysis and oxidation (2) benzene and toluene oxidation under atmospheric conditions
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