next up previous
Next: About this document ... Up: CECAM/Psi-k Workshop Ab Initio Previous: Motivation and objectives

References

1
M.C. Payne et al., 'Iterative minimisation techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients.' Rev. Mod. Phys. 64 p. 1045 (1992)

2
M.D. Segall et al. 'First Principles Calculation of the Activity of Cytochrome P450.' Phys. Rev. E, 57, p. 4618 (1998)

3
M.D. Segall et al. 'Evidence for the Stabilisation of the Low Spin State of Cytochrome P450 due to Shortening of the Proximal Haem Bond.' Chem. Res. Toxicol. 11, p. 962 (1998)

4
M.D. Segall et al. 'First Principles Investigation of Singly-reduced Cytochrome P450.' Xenobiotica 29 p. 561 (1999)

5
D.L. Harris and G.H. Loew, 'Theoretical Investigation of the proton assisted pathway to formation of cytochrome P450 compound 1.' J. Am. Chem. Soc. 120, p. 8941 (1998)

6
M. J. de Groot et al., 'Ab initio calculations on iron-porphyrin model systems for intermediates in the oxidative cycle of cytochrome P450s.' J. Comput. Aid. Mol. Des. 12, p. 183 (1998)

7
U. Rothlisberger et al., 'A comparative study of galactose oxidase and active site analogues based on QM/MM Car Parrinello simulations.' J. Biol. Inorg. Chem. 5, p. 236 (2000)

8
(a) S. Piana and P. Carloni, `Conformational flexibility of the catalytic ASP dyad in HIV-1 protease: an ab initio study on the free enzyme.' Proteins 39, p. 26 (2000) (b) S. Piana et al. `Ab-initio Molecular Dynamics-based Assignment of the Protonation State of Pepstatin A/HIV-1 Protease Cleavage Site', submitted; (c). F. Alber et al. `Density Functional Studies on Herpes Simplex Virus Type 1 Thymidine Kinase- Substrate Interactions: The Role of Tyr 172 and Met 128 in Thymine Fixation.' Proteins Struc. Func. Gen. 31, p. 453 (1998) (d) F. Alber and P. Carloni, `Ab initio Molecular Dynamics Studies on HIV-1 Reverse Transcriptase Triphosphate Binding Site: Implications for Nucleoside-Analog Drug Resistance.' Protein Science, in press (2000) (e) M. Sulpizi, et al. `The influence of prodrug sugar mimicking moieties on the catalytic activity of herpes simplex virus kinase: a combined biochemical and quantum chemical study', Submitted (f) B.D. Pilger et al. `Substrate diversity of herpes simplex virus thymidine kinase. Impact Of the kinematics of the enzyme.' J. Biol. Chem. 274, p. 31967 (1999)

9
C. Molteni, I. Frank and M. Parrinello, 'An excited state density functional theory study of the rhodopsin cromophore.' Phys. Rev. Lett. 84, p. 682 (2000)

10
D.R. Bowler, I.J. Bush and M.J. Gillan 'Practical methods for ab initio calculations on thousands of atoms.' Int. J. Quantum Chem. 77, p. 831 (2000)

11
E. Artacho et al. 'Linear-scaling ab-initio calculations for large and complex systems.' Phys. Status Solidi B 215, p. 809 (1999)

12
P.D. Haynes and M.C. Payne 'Corrected penalty-functional methods for linear-scaling calculations within density-functional theory.' Phys. Rev. B 59, p. 12173 (1999)


Matthew Segall
12/5/2000