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* Modelling reactions at solid/liquid interfaces using hybrid QM/MM methods: a comparative study

* Solvent Polarisation and Dynamics in Hybrid QM/MM Methods

* Application of Local SCF to Molecular Modelling

* Kinetic Isotope Effects in the Hydride Transfer Reaction of Xylose Isomerase

* Quantum Mechanical/Molecular Mechanical Theory of Zeolites

* Molecular Design: Making Things Happen

* The Structure of Ice and its Role in Stratospheric Chlorine Nitrate Chemistry

* Distributed Multipole Representation of External Fields

* Computational Studies of Zeolite Catalysis

* Vanillyl Alcohol Oxidase - A Theoretical Study

* Embedded Cluster Potentials and the acidity of zeolite and SAPO34

* A Study of Thymidine Phosphorylase Employing a QM/MM Methodology.

* Large Scale Geometry Optimisation

* The Application of a hybrid QM/MM methodology to the study of structure and reactivity in biological systems.

* The Mechanism of the Papain catalysed amide hydrolysis: A hybrid QM/MM study.

* Molecular Modelling at the Department of Chemistry

* The development and use of novel quantum mechanical techniques for studying chemical structure and reactivity

* The Hydride shift in the Xylose Isomerase Reaction : a QM/MM study

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mark.vincent@manchester.ac.uk
last modified: 4th April 2007