Matthew Segall

Cavendish Laboratory (TCM)
Cambridge
CB3 0HE

Tel. +44 (0)1223 337359
Fax. +44 (0)1223 337356
E-mail: mds21@phy.cam.ac.uk

For more detailed information than provided on this page please see a full copy of my CV.

[ Top | Personal | Research | Publications | Software ]

Personal

My son Jason, born on July 30 1998, now has his own page.

Total Eclpise

I was lucky enought to be one of the few people to see the total solar eclipse on 11 August 1999 from Cornwall despite the clouds. Here are some MPEG clips of totality and the view during totality.

I took these video clips at Pulraun near Fowey on the East coast of Cornwall.

Research Interests

My current field of research is the application of ab initio electronic structure calculations to biological molecules, in particular the cytochrome P450 superfamily of enzymes. I use the CASTEP and CETEP codes to perform these calculations.

My current project is the modeling of the mechanism of the interaction of Cytochrome P450 with substrate molecules. In this work I am collaborating with Professor G.T. Tucker and Dr S.W. Ellis of the Department of Medicine and Pharmacology, Royal Hallamshire Hospital, Sheffield and Sandeep Modi, Darko Butina and Peter Eddershaw of Glaxo Wellcome Research and Development. I am funded by a generous grant from Glaxo Wellcome Research and Development

See my thesis or papers on this subject for more information.

I am also working on population analysis of plane wave electronic structure calculations with Rajiv Shah and Chris Pickard. This technique allows localised information such as atomic charges and overlap populations to be obtained from plane wave pseudopotential calculations. For more information on this please see our papers on its appilcation to molecules and bulk materials.

The software to perform this analysis of the output from CASTEP or CETEP is available from my software page.

My other interests include general purpose and scientific parallel computing and computer aided scientific visualisation.

Reports and Publications

If you would like a paper copy of any of my papers, please email me.

Ab Initio Studies of Biological Systems

The Application of Ab-initio Quantum Mechanical Calculations to the Structure of Acetylcholine. M.D. Segall, M.C. Payne, R.N. Boyes. Poster presented at UKaps Annual Conference, Nottingham, April 1995. (gzipped postscript) 240k File
The Application of Total Energy Pseudopotential Calculations to Biological Molecules: First Year Report July 1995. (gzipped postscript) 360k File
An ab Initio Study of Biological Systems. M.D. Segall. PhD Thesis, University of Cambridge 1997. (gzipped postscript) 3.3Mb File
An ab Initio Approach to the Understanding of Cytochrome P450 - Ligand Interactions. M.D. Segall, M.C. Payne, S.W. Ellis, G.T. Tucker, R.N. Boyes. Xenobiotica 28 pp. 15-20 (1998). (gzipped postscript)
First Principles Calculation of the Activity of Cytochrome P450. M.D. Segall, M.C. Payne, S.W. Ellis, G.T. Tucker, R.N. Boyes. Phys. Rev. E 57 p. 4618 (1998). (gzipped postscript)
Ab Initio Molecular Modeling in the Study of Drug Metabolism. M.D. Segall, M.C. Payne, S.W. Ellis, G.T. Tucker, R.N. Boyes. Presented at `Drug Metabolism: Towards the Next Millennium', August 26th-28th, Kinks College London. Accompanying paper published in European J. Drug Metab. and Pharmacokin. 22 pp. 283-289. (gzipped postscript)
An ab Initio Study of the Conformational Energy Map of Acetylcholine. M.D. Segall, M.C. Payne, R.N. Boyes. Molecular Physics 93 pp. 365-370 (1998) (gzipped postscript)
Evidence for Stabilisation of Low Spin State of Cytochrome P450 due to Shortening of the Proximal Haem Bond. M.D. Segall, M.C. Payne, S.W. Ellis, G.T. Tucker, R.N. Boyes. Chem. Res. Toxicol. 11 pp. 962-966 (1998) (gzipped postscript)
First Principles Investigation of Singly-reduced Cytochrome P450. M.D. Segall, M.C. Payne, S.W. Ellis, G.T. Tucker, P.J. Eddershaw. Xenobiotica 29 pp. 561-571 (gzipped postscript) Large file!

Population Analysis of Plane Wave Electronic Structure Calculations

Population Analysis in Plane Wave Electronic Structure Calculations. M.D. Segall,
C.J. Pickard, R. Shah, M.C. Payne. Mol. Phys., 1996, 89, 2, p. 571
Population Analysis of Plane Wave Electronic Structure Calculations of Bulk Materials .M.D. Segall, R. Shah, C.J. Pickard, M.C. Payne. Phys. Rev. B, 1996, 54, 23, p. 16317
A First Principles Study of a Tilt Grain Boundary in Rutile. I. Dawson, P.D. Bristowe, M-H. Lee, M.C. Payne, M.D. Segall, J.A. White. Phys. Rev. B, 1996, 54, 19, p. 13727 (gzipped postscript) 1MB File

Miscellaneous

Bulk Synchronous Parallelism: General Purpose Parallel Computing.M.D. Segall. Informal TCM Seminar, April 30th 1996. (gzipped postscript)
Computer Aided Analysis and Visualisation of Very High-frequency Ultrasound Scans of the Human Cornea. M.D. Segall, D.Z. Reinstein, N.F. Johnson. IEEE Computer Graphics and Applications 29(4) pp. 74-82 (gzipped postscript)

Software

As part of my research I have developed some software that might be useful to other researchers in the same field. The software available at the moment will only be of interest to other researchers using CASTEP or CETEP.

Please note that unless indicated otherwise I retail full copyright on the software listed here but it may be distributed freely subject to the conditions specified in the accompanying documentation.

CASTEP/CETEP Utilities

Matthew Segall (mds21@phy.cam.ac.uk)

Last modified: Mon Jun 26 16:48:48 2000