Quantum Mechanics in Biology

28/04/01


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Table of Contents

PPT Slide

Overview

Terminology

PPT Slide

Spectrum of Methods

Mol. Fragment Anal.

Fingerprinting

Homology Modelling

CYP2D6

Classical MD

Quantum Mechanics

Semi-empirical QM

Ab Initio Approaches

DFT

Correlated Wvfn.

“Exact Solution”

Comp. Experiments

PPT Slide

Pharma. R&D

High Attrition

Causes of Attrition

Cytochrome P450

P450cam (CYP101)

Fe3+ Spin State

Ligand Free

Ligand Free

Camphor Bound

Validation

The Role of H2O

Ligand Free

Substrate (Camphor)

Camphane (analogue)

An Explanation?

Camphane (modified)

Camphor Experiment

Effect of Bond Length

The First Reduction

Reduction Energy

Redox vs. Spin

CO and O2 Bound

CO bound Model

CO and O2 bound

Conclusions

PPT Slide

Product Formation

H-abstraction

Substrate Properties

Barrier Heights

Estimating Hreaction

CYP3A4 Study

CYP3A4 Results

Conclusions

PPT Slide

Future Prospects

Acknowledgements

Author: Dr Matthew Segall

E-mail: mds21@phy.cam.ac.uk

Further information:
This material is reproduced with the permission of Dr Matthew Segall of The University of Cambridge.

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