| Titre : |
Quantum mechanical simulation methods for studying biological systems : les houches workshop, may 2-7, 1995 |
| Type de document : |
texte imprimé |
| Auteurs : |
D. Bicout, Éditeur scientifique ; M. Field, Éditeur scientifique |
| Congrès : |
Ecole d'été de physique (Les Houches), Auteur |
| Editeur : |
Les Ulis : Editions de Physique |
| Année de publication : |
1996 |
| Importance : |
XIV-311 P. |
| Présentation : |
Broche. Couv. en coul., graph. |
| Format : |
24 cm |
| ISBN/ISSN/EAN : |
978-3-540-60869-1 |
| Langues : |
Anglais (eng) |
| Catégories : |
(01.30.ECOL) Ecoles d'ete
|
| Mots-clés : |
density-functional theory biochemistry photosynthesis (oceanography) molecular dynamics proteins photodetachment spectrochemical analysis transfer reactions symmetry polymers computer modeling and simulation |
| Index. décimale : |
01.30.ECOL |
| Résumé : |
lecture 1. density functional theory lecture 2. practical density functional approaches in chemistry and biochemisty lecture 3. a quantum chemical view of the initial photochemical event in photosynthesis lecture 4. curve crossing in a protein : coupling of the elementary quantum process to motions of the protein lecture 5. quantum-classical molecular dynamics. models and applications lecture 6. quantum dynamics simulation of a small quantum system embedded in a classical envrionment lecture 7. a tubular veiw of electron transfer azurin lecture 8. biological electron transfer : measurement, mechanism, engineering requirements lecture 9. the pthotodetachment of an electron from a cholride ion in water studied by quantum molecular dynamics simulation lecture 10. quantum chemistry of in situ retinal: a study of the spectral properties and dark adaptation of bacteriorhodopsin lecture 11. towards an understanding of quantum factors in small ligand geminate recombination to heme proteins lecture 12. a parallel direct scf method for large moleculcar systems lecture 13. multigrid electrostatic computations in density functional theory lecture 14. symmetry-oriented research of polymers pc program polsym and dna |
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