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- 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