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Lecture Milan Remko

Roster

WhenWhere
16 October 2009 FWN-Building 5114.0004, Nijenborgh 4, 9747 AG, Groningen
Speaker: Prof. Dr. Milan Remko
Affiliation: Department of Medicinal Chemistry, Faculty of Pharmacy, Comenius University Bratislava, Odbojarov 10, SK-832 32 Bratislava, Slovakia
Title: Quantum chemical calculations in medicinal chemistry: Theory and applications
Date: Fri Oct 16, 2009
Start: 15.00
Location: FWN-Building 5114.0004
Host: Ria Broer
Telephone: +31 50 363 4374

Abstract

Methods of computational chemistry and chemical informatics are now important tools in both drug discovery and drug development. Rapid advances in computer hardware and software and in theoretical medicinal chemistry have brought high-performance computing and graphic tools within the reach of most academic and industrial laboratories, thus facilitating the development of usefull approaches to rational drug design. Quantum chemical calculations are now applied successfully in medicinal chemistry and drug design for example to determine accurately molecular structures and properties for use in a wide variety of CADD studies that range from predicting binding affinities, to absorption, distribution, metabolism, excretion and toxicity (ADMET) properties. In addition, reaction mechanisms and energies in enzymatic reactions as well as protein - ligand interactions have been investigated quantum chemically. This talk outlines the usefulness of quantum chemical methods for selected applications in medicinal chemistry and drug design by highlighting our recent applications to anticoagulants.

Last modified:22 October 2012 2.30 p.m.