'Cheminformatics ii kelsey forsythe' diaporamas de présentation

Molecular Modeling: Semi-Empirical Methods

Molecular Modeling: Semi-Empirical Methods. C372 Introduction to Cheminformatics II Kelsey Forsythe. Recall. Huckel Theory. Assumptions Atomic basis set - parallel 2p orbitals No overlap between orbitals,

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Molecular Modeling: Semi-Empirical Methods

Molecular Modeling: Semi-Empirical Methods. C372 Introduction to Cheminformatics II Kelsey Forsythe. Recall. Huckel Theory. Assumptions Atomic basis set - parallel 2p orbitals No overlap between orbitals,

619 views • 34 slides

Molecular Modeling: Geometry Optimization

674 views • 27 slides

Molecular Modeling: Molecular Mechanics

Molecular Modeling: Molecular Mechanics. C372 Introduction to Cheminformatics II Kelsey Forsythe. Review. Energy components Guidelines for use Pros and Cons Geometry optimization. Today. Modeling inorganic systems Modeling macromolecules Ligand-receptor interactions

366 views • 11 slides