MAX-INF2 Workshop
Molecular Modelling for Macromolecular Crystallographers
(MM4MX)
Diamond tour K. Davies lecture MOE practical CCP4MG practical Coffee break
The MM4MX workshop was held at Diamond Light Source on 25th - 27th October 2005. The topics covered in the course included molecular mechanics force fields, molecular dynamics, ligand docking, structure-based drug design and simulation of enzyme mechanisms. Twenty-four participants from around Europe attended.

Lectures

PDF files of the powerpoint presentations given by the lecturers can be found below:

Automated Crystallography and Structure-based Drug Design, Tom Davies (Astex Therapeutics)
Molecular Mechanics Force Fields and Minimisation, Guy Grant (Cambridge)
Introduction to Molecular Dynamics, Roland Stote (Strasbourg)
Scoring Functions and Docking, Keith Davies (Treweren Consultants)
Modelling DNA Structure, Dynamics and Interactions, Charles Laughton (Nottingham)
PRODRG, Daan van Aalten (Dundee)
Simulation of Enzyme Mechanisms, Adrian Mulholland (Bristol)
Multiscale Approaches to Ligand Docking, Guy Grant (Cambridge)


Practical Sessions

MOE, Steve Maginn (Chemical Computing Group)
CCP4MG, Liz Potterton (CCP4)

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