شیمی دارویی کوانتومی

شیمی دارویی کوانتومی

اسلاید 1: In The Name of God1

اسلاید 2: Quantum Medicinal Chemistry supervisor: by :2

اسلاید 3: Several excellent text books and reviews are available as introduction to the basic theory and to the various flavors of its practical realization (in terms of different approximations for the exchange-correlation functional). 3density-functional theory (DFT)-based approachesfirst-principles quantum chemical methodsapplications in medicinal chemistryThe actual performance of these different approximations for diverse chemical and biological systems has been evaluated in a number of contributions.

اسلاید 4: A few of these special aspects are summarized schematically in Tab 4The Car-Parrinello Approach – Basic IdeasElectronic structure methodClassical molecular dynamics schemeOrthogonalA series of new features Beyond the capabilities of each of the single parts on their own

اسلاید 5: Tab. 1.1 Comparison of the properties of quantum chemical electronicstructure calculations (QC methods), classical molecular dynamics (Classical MD) based on empirical force fields and first-principles molecular dynamics (ab initio MD) simulations.5

اسلاید 6: 6new drugs crystallography and NMRcomputeraided molecular design experimental methodstheoretical proceduresligand- basedstructure-based

اسلاید 7: Density-functional Theory Applicationsin Computational Medicinal Chemistry genomicsscientific community proteomics functional and structural genomicsanswers to crucial issues related to health and the quality of life.medicinal chemistry & the rational mechanism-based approach new therphy‘rational’ approach : beneficial effects of drugs molecular recognition &binding of ligands to the active site of specific targets enzymes receptorsnucleic acids promotion or inhibition : signal transduction of enzymatic activity or of molecular transportdesign of small molecules biological functions major aims medicinal chemistry7

اسلاید 8: 8 1.DFT 2.AIMD1.Density-functional TheoryDensity-functional theory provides a framework to deal with the ground-state energy of the electrons in many-atom systems. the problem of finding the ground-state of a many-electron system consists in finding the lowest energy eigenvalue E and the corresponding eigenstate of the time-independent Schrِdingerequation:Ĥ(1)To calculate E, one must solve Eq. (2):MinĤ(2)which is minimized by means of a normalized electronic wavefunction:rr1,r2,K,rn(3)

اسلاید 9: 9 is a many-body electronic wavefunctiondepends on the coordinates of all the n electronsIn DFTHohenberg and Kohndensity (r), depends on one spatial coordinate only

اسلاید 10: 10Ab Initio Molecular Dynamicsmodeling of atoms in motioncharacteristics of a ligand-target interaction MD in drug design (MD) simulationsempirical force fieldsdescribe the interatomic interactionsquantum mechanical calculations based on DFTchanges in the electronic structure