| Name: |
New Challenges in Molecular Modeling and Its Application in Molecular Design (Seminar) |
| Catalog Number: |
417008Y |
Hours/Credits: |
20/1 |
| Prerequisite(s): |
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Molecular Mechanics; Modelling Principles and Applications |
| Course Description: |
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The course is designed for students whose major is in drug design, computational chemistry and related research fields. To extend the concept acquired in the theoretical studies, this course is focused on concrete examples about bio-molecular systems retrieved from published peer-reviewed literatures. Through discussing the principles and practicing multiple types of computational software, one will be trained with the applications of molecular modeling in novel drug designs. |
| Course Content: |
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Chapter 1 Solvation effect
Explicit solvation model; Continuum solvation model, including PB/SA model and GB/SA model.
Chapter 2 Binding free energy calculation
Free energy perturbation and thermodynamic integration; Free enery calculation based on master equation (MM/PBSA); Free energy calculation based on empirical method (Böhm model, Eldredge model).
Chapter 3 Some methods of molecular design
Molecular docking method; Quantitative structure–activity relationship; 3D databases search. |
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