Download Biostructures and Molecular Modelling in Drug Research

18/11/2016
Graduate School of health and Medical Sciences
Biostructures and Molecular Modelling in Drug Research
Provider: Faculty of Health and Medical Sciences
Activity no.: 3138­17­00­00
There are 14 available seats A p p ly
Enrollment deadline: 20/01/2017
Date and time
27.02.2017, at: 09:00 ­ 10.03.2017, at: 16:00
Regular seats
16
Course fee
11,520.00 kr.
Lecturers
Flemming Steen Jørgensen
ECTS credits
6.50
Contact person
Marianne W. Jørgensen E­mail address: [email protected]
Enrolment Handling/Course Organiser PhD administration E­mail address: fak­[email protected]
Aim and content
This course is free of charge for PhD students at Danish universities (except Copenhagen Business School). Special rules
apply for research year students enrolled at Faculty of Health and Medical Sciences at UCPH. All other participants must
pay the course fee. Anyone can apply for the course, but if you are not a PhD student, you will be placed on the waiting list for the course
until enrollment deadline. After the deadline of enrollment, available seats will be allocated to students on the waiting list.
Course title Biostructures and Molecular Modelling in Drug Research
Learning objectives
The course objectives are to introduce participants to different experimental methods and methods in molecular modelling
(or computational chemistry) for determination and analysis of three­dimensional structures of biologically important
molecules. The application of these methods in the study on relationships between molecular structure and biological
activity are dealt with in detail. The course will provide the participants with the opportunity to apply molecular modelling
methods to their own research problems.
Content
Nearly all drugs exert their effect by an interaction with a biological macromolecule, i.e. by activation of a receptor or by
inhibition of an enzyme. This interaction involves a specific molecular interaction between the drug (the ligand) and the
macromolecule (often a protein). Today, considerable information has been accumulated about the relationships between
structure and activity for most types of drugs. Nevertheless, knowledge about the molecular interactions between the
drug molecule and the macromolecule in the organism is still limited in most cases. The most important experimental method for determination of structures of organic molecules is X­ray crystallography.
By X­ray crystallographic methods it is possible to determine high­resolution three­dimensional structures of small
molecules as well as macromolecules such as proteins. NMR spectroscopy and molecular modelling methods represent
alternative methods for the determination of three­dimensional structures and biologically relevant targets. The term, molecular modelling, comprises a variety of computer­based methods used to construct three­dimensional
models of chemical compounds, and to calculate a number of different characteristics for the compounds (e.g. shape,
flexibility, charge distribution, lipophilicity). Computer graphics is very important for visualisation of the molecules and
their characteristics. Molecular modelling makes it possible to construct models of already known molecules, but also unknown or not yet
synthesised molecules can be investigated. With molecular modelling it is possible to study the relationships between
molecular structure and various properties, and to assist in design of compounds with preselected properties. Molecular modelling and computer graphics are powerful tools in the study of the relationships between molecular
structure and biological activity, and thus essential in the process of rational drug design. Molecular modelling has become
an indispensable part of modern medicinal chemistry and during the last decade the methods have been implemented in
most pharmaceutical companies. During the course a number of examples of biological (pharmaceutical) importance will be presented and discussed with
special emphasis on the following topics: • Molecular structures and 3D­databases: Experimental methods (X­ray crystallography and NMR spectroscopy),
computational methods (homology building) and 3D­databases including crystallographic databases (Protein Data Bank),.
• Molecular mechanics­based methods: Different force fields (potential functions, parameters, limitations), energy
minimisation, charges, electrostatics and molecular dynamics simulations. • Quantum mechanics methods: Approximations, basis set, determination of properties (e.g. structures, energies,
charges).
• Structure­activity analyses: Conformational analysis, conformational energies, conformational search methods, template
fitting and pharmacophore identification.
• Protein­ligand interactions: Binding energies, docking, structure­based molecular design, de novo design.
• ADME (absorption, distribution, metabolism and excretion) modelling. The practical exercises will include tutorials aimed at learning specific tasks and projects based on the participants' own
research activities.
Participants
The course addresses PhD students with an MSc degree in biochemistry, biology, chemistry, pharmacology or pharmacy,
or research scientists in the pharmaceutical industry.
Language
English
Form
The course will be organised as a course of two weeks' duration and will comprise 20 lectures and approx. 40 hours
practical exercises and discussions. Lecture notes and selected scientific publications will be used. Course director
Professor Flemming Steen Jørgensen and Associate Professor Lars Olsen, Department of Drug Design and Pharmacology
at the Faculty of Health and Medical Sciences, University of Copenhagen. Teachers
Professor Flemming Steen Jørgensen, Associate Professor Lars Olsen and Associate Professor David Gloriam, Department
of Drug Design and Pharmacology at the Faculty of Health and Medical Sciences, University of Copenhagen and external
lecturers from academia and industry.
Course secretary
Marianne W. Jørgensen (e­mail: [email protected]) Dates
27 February ­ 10 March 2017 Course location
The PhD course will take place at Universitetsparken 2, 2100 Copenhagen.
Registration: Please register before 20 January 2017.
Admission to PhD students from Danish universities will be allocated on a first­come, first­served basis and according to
the rules in force. Applications from other participants will be considered after the last day of enrolment.
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