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AKTU Molecular Modeling & Drug Design (BBT058) Syllabus PDF – B.Tech 3rd Year
Molecular Modeling & Drug Design BBT058
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Official AKTU syllabus of Molecular Modeling & Drug Design (BBT058) for B.Tech 3rd Year – 3 credits, L-T-P 3-0-0. Read the unit-wise course content, course outcomes, evaluation pattern and recommended books online, or download the PDF.
Syllabus — Molecular Modeling & Drug Design
Download PDFBBT058 · 3 credits · L-T-P 3-0-0
Course Objectives
To teach the fundamental concept of molecular modeling and drug design.
To develop understanding molecular mechanisms and protein folding To provide knowledge of homology modeling, model optimization & validation of protein models.
Concepts of drug designing including QSAR modeling and molecular docking COURSE OUTCOMES (SIX): Upon completion of this course, the students will be able to:
| CO1 | Explain basic concepts and application of molecular modeling and drug development. |
| CO2 | Understand the application of molecular dynamics, molecular mechanism and its application in protein folding |
| CO3 | Explain the concept and application of homology modeling. |
| CO4 | Apply the knowledge of molecular modeling in drug designing. |
| CO5 | Apply the knowledge of molecular modeling in drug development |
| CO6 | To be able to use acquired knowledge for commercial products |
CO-PO MAPPING (1 TO 3 SCALE)
| CO/PO | PO-1 | PO-2 | PO-3 | PO-4 | PO-5 | PO-6 | PO-7 PO-8 PO-9 PO- 10 PO- 11 PO- 12 |
| CO-1 | 1 | 2 | 1 | 2 | 1 | 2 | 3 |
| CO-2 | 2 | 1 | 2 | 1 | 2 | 1 | 3 |
| CO-3 | 1 | 2 | 1 | 2 | 1 | 2 | 3 |
| CO-4 | 1 | 2 | 1 | 3 | 2 | 1 | 2 3 |
| CO-5 | 2 | 1 | 2 | 3 | 2 | 3 | 2 1 3 |
| CO-6 | 1 | 2 | 1 | 3 |
Reference Books
- Molecular Modelling (2013) Principles and applications, A. Leach
- Molecular Modelling (2011) , Hans Peter, Heltje & Gerd Folkens, VCH.
- Chemical Applications of Molecular Modelling (2000) , Jonathan Goodman. COURSE DETAILS: Molecular Modeling & Drug Design
| UNITS | CONTENTS | LECTURE HOURS |
|---|---|---|
| I | Introduction to Molecular Modeling; What are models used for? Areas of application – Single molecule calculation, Assemblies of molecules; Reaction of the molecules; Drawbacks of mechanical models as compared to graphical models; Co-ordinate systems two – matrix, potential energy surface; Postulates of quantum mechanics, electronic structure calculations, Ab initio, Semi-empirical and Density functional theory calculations, Molecular size versus accuracy; Approximate molecular orbital theories. | 8 |
| II | Molecular Modeling by Homology, construction of frame work, selecting variable regions, Back bone and side chain placement and refinement, Optimization and validation of protein models. Threading and Ab-initio modeling, Ramchandran plot. | 8 |
| III | Introduction to QSAR for lead module: Linear and nonlinear modeled equations, Biological activities, Physicochemical parameters and Molecular descriptors, Application of QSAR modeling in drug discovery. | 8 |
| IV | Molecular Mechanisms: Introduction to Force field, Use of various parameters for force field calculation (Bond length, angle angle, torsion angle, Electrostatic interaction, Vander waals interactions, Miscellaneous interaction); Introduction Molecular Dynamics using simple models, Dynamics with continuous potentials, Constant temperature and constant dynamics, Conformation searching, Systematic search, Applications to protein folding. | 8 |
| V | 3D pharmacophores modeling, molecular docking, De novo Ligand design, Free energies and solvation, electrostatic and non-electrostatic contribution to free energies; 3D data base searching and virtual screening, Sources of data, molecular similarity and similarity searching, combinatorial libraries – generation and utility. 40 | 8 |
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