Modelling of...
 
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Modelling of Biomacromolecules: Structure,...
 
Code: 152838
ECTS: 5.0
Lecturers in charge: prof. dr. sc. Sanja Tomić - Lectures
Take exam: Studomat
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1. komponenta

Lecture typeTotal
Lectures 10
Seminar 5
* Load is given in academic hour (1 academic hour = 45 minutes)
Description:
Experimental techniques used to determine 3D molecular structure. Protein data base. Servers for homology modelling. Empirical vs quantum mechanical molecular modelling. Hierarchy of molecular modelling methods. All atom and Coarse grained molecular modelling. Concept of force field and parametrization. Computation of energy, properties and reactivity of molecules Energy optimization, conformational analysis, molecular dynamics, Monte Carlo analysis. Importance of solvent in molecular modelling. Molecular ensembles and their thermodynamical properties. Molecular docking - concept, type and computational programs. Hybrid molecular mechanical- quantum mechanical models. Computational programs for molecular modelling - basic characteristics and algorithms.
Literature:
  1. OBVEZNA LITERATURA:
    K.B. Lipkowitz, D.B. Boyd (Eds.): Reviews in Computational Chemistry, Indiana University-Purdue University of Indianapolis (IUPUI), Vols 3-5.
    A Andrew R. Leach Molecular Modelling: Principles and Applications, Addison Wesley Longman 1996.
    W.F. van Gunsteren, P.K. Weiner, A.J. Wilkinson (Eds.): Computer Simulation of Biomolecular Systems, Vols 2-3, ESCOM, Dordrecht 1993. i 1997.
    W.F. van Gunsteren, G. Klebe, H. Kubinyi: 3D QSAR Methods in Drug Design, ESCOM, Dordrecht 1993.
    K. Gundertofte, F.S. Jorgensen (Eds.): Molecular Modeling and Prediction of Bioactivity, Kluwer Academic/Plenum Publishers, New York 2000.
    H.-D. Hoeltje, W. Sippl (Eds.): Rational Approaches to Drug Design, Prous Science, Barcelona- Philadelphia 2001.
    R. Carbo-Dorca, D. Robert, L. Amat, X. Girones, E. Besalu (Eds.): Molecular Quantum Similarity in QSAR and Drug Design, Springer Verlag, Berlin-Heidelberg-New York 2001.
  2. DOPUNSKA LITERATURA:
    revijalni članci i znanstvene monografije
1. semester
Izborni kolegiji za smjer analitička kemija - Mandatory smjer - Analytical chemistry
Izborni kolegiji za smjer biokemija - Mandatory smjer - Biochemistry
Izborni kolegiji za smjer anorganska i strukturna kemija - Mandatory smjer - Inorganic and structural chemistry
Izborni kolegiji za smjer organska kemija - Mandatory smjer - Organic chemistry
Izborni kolegiji za smjer fizikalna kemija - Mandatory smjer - Physical chemistry

3. semester
Izborni predmeti doktorski studij kemije - Mandatory smjer - Analytical chemistry
Izborni predmeti doktorski studij kemije - Mandatory smjer - Biochemistry
Izborni predmeti doktorski studij kemije - Mandatory smjer - Inorganic and structural chemistry
Izborni predmeti doktorski studij kemije - Mandatory smjer - Organic chemistry
Izborni predmeti doktorski studij kemije - Mandatory smjer - Physical chemistry
Consultations schedule:
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