Experimental and theoretical electron density studies in large molecules: NAD+, β-nicotinamide adenine dinucleotide

Journal of Physical Chemistry B

Volumn 107, Issue 34, 2003, Pages 9109-9121

  Guillot, Benoît ^a   Muzet, Nicolas ^a   Artacho, Emilio ^b   Lecomte, Claude ^a   Jelsch, Christian ^a  

^a Nancy University CNRS   (France)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRIC POTENTIAL; ELECTROSTATICS; ENZYMES; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; REDOX REACTIONS; X RAY DIFFRACTION ANALYSIS;

ADENINE DINUCLEOTIDE; CHARGE DENSITY; ELECTROSTATIC INTERACTIONS; MULTIPLE REFINEMENT; NICOTINAMIDE;

BIOCHEMISTRY;

EID: 0042194854     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp034478b     Document Type: Article

References (45)

1. Carugo, O.; Argos, P. Proteins: Struct., Funct., Genet. 1997, 28, 10.
2. Carugo, O.; Argos, P. Proteins: Struct., Funct., Genet. 1997, 28, 29.
3. Wu, Y. D.; Houk, K. N. J. Am. Chem. Soc. 1991, 113, 2353.
4. Donkersloot, M. C. A.; Buck, H. M. J. Am. Chem. Soc. 1981, 103, 6554.
5. Meijers, R.; Morris, R. J.; Adolph, H. W.; Merlii, A.; Lamzin, V. S.; Cedergren-Zeppezauer, E. S. J. Biol. Chem. 2001, 276, 9316.
6. Miwa, Y.; Mizuno, T.; Tsuchida, K.; Taga, T.; Iwata, Y. Acta Crystallogr. 1999, B55, 78.
7. Pavelites, J. J.; Gao, J.; Bash, P. A.; Mackerell, A. D. J. Comput. Chem. 1997, 18, 221.
8. Espinosa, E.; Lecomte, C.; Molins, E.; Veintemillas, S.; Cousson, A.; Paulus, W. Acta Crystallogr. 1996, B52, 519.
9. Guillot, B.; Muzet, N.; Jelsch, C.; Lecomte, C.; Mitschler, A.; Chevrier, B.; Howard, E.; Podjarny, A. 20th European Crystallography Meeting, Krakow, 2001, Aug 25-31.
10. Guillot, B.; Lecomte, C.; Cousson, A.; Scherf, C.; Jelsch, C. Acta Crystallogr. 2001, D57, 981-989.
11. Pichon-Pesme, V.; Lecomte, C.; Lachekar, H. J. Phys. Chem. 1995, 99, 6242.
12. Guillot, B.; Jelsch, C.; Lecomte, C. Acta Crystallogr. 2000, C56, 726.
13. Collect: Data Collection Software; Nonius BV: Delf, The Netherlands, 1998.
14. Otwinowski, Z.; Minor, W. Methods Enzymol. 1997, 276, 307.
15. Guillot, B.; Viry, L.; Guillot, R.; Lecomte, C.; Jelsch, C. J. Appl. Crystallogr. 2001, 34, 214.
16. Lenstra, A. T. H.; Van Loock, J. F. J.; Rousseau, B.; Maes, S. T. Acta Crystallogr. 2000, A56, 300.
17. Hansen, N. K.; Coppens, P. Acta Crystallogr. 1978, A34, 909.
18. Stewart, R. F.; Davidson, E. R.; Simpson, W. T. J. Chem. Phys. 1965, 43, 175.
19. Clementi, E.; Raimondi, D. L. J. Chem. Phys. 1963, 41, 2686.
20. Cromer, D. T. International Tables for X-ray Crystallography; Kynoch Press: Birmingham, 1974.
21. Pichon-Pesme, V.; Lecomte, C.; Wiest, R.; Benard, M. J. Am. Chem. Soc. 1992, 114, 2713.
22. Hirshfeld, F. L. Acta Crystallogr. 1976, A32, 239.
23. Bouhmaida, N.; Ghermani, N. E.; Lecomte, C.; Thalal, A. Acta Crystallogr. 1999, A55, 729.
24. Espinosa, E.; Souhassou, M.; Lachekar, H.; Lecomte, C. Acta Crystallogr. 1999, B55, 563.
25. Souhassou, M.; Blessing, R. H. J. Appl. Crystallogr. 1999, 32, 210.
26. Sanchez-Portal, D.; Ordejon, P.; Artacho, E.; Soler, J. M. Int. J. Quantum Chem. 1997, 65, 453.
27. Soler, J. M.; Artacho, E.; Gale, J. D.; Garcia, A.; Junquera, J.; Ordejon, P.; Sanchez-Portal, D. J. Phys.: Condens. Matter 2002, 14, 2745.
28. Artacho, E.; Sanchez-Portal, D.; Ordejon, P.; Garcia, E.; Soler, J. M. Phys. Status Solidi B 1999, 215, 809.
29. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, 1133.
30. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
31. Troullier, N.; Martins, J.-L. Phys. Rev. B 1991, 43, 1993.
32. Kleinman, L.; Bylander, D. M. Phys. Rev. Lett. 1982, 48, 1425.
33. Sankey, O. F.; Niklewski, D. J. Phys. Rev. B 1989, 40, 3979.
34. Domene, C.; Fowler, P. W.; Jemmer, P.; Madden, P. Chem. Phys. Lett. 1999, 299, 51.
35. Greatbanks, S. P.; Gready, J. E.; Limaye, A. C.; Rendell, A. P. J. Comput. Chem. 2000, 21 (9), 788.
36. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Salvador, P.; Dannenberg, J. J.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian, Inc.: Pittsburgh, PA, 2001.
37. Fernandez-Serra, M. V.; Junquera, J.; Jelsch, C.; Lecomte, C.; Artacho, E. Solid State Commun. 2000, 116, 395.
38. Taylor, R.; Kennard, O. J. Mol. Struct. 1982, 78, 1.
39. Cunane, L. M.; Taylor, M. R. Acta Crystallogr. 1997, D53, 765.
40. Cunane, L. M.; Taylor, M. R. Acta Crystallogr. 1993, B49, 524.
41. Reddy, B. S.; Saenger, W.; Mühllegger, K.; Weimann, G. J. Am. Chem. Soc. 1981, 103, 907.
42. Lahiri, S. D.; Zhang, G.; Dunaway-Mariano, D.; Allen, K. N. Science 2003, 299, 2067.
43. Bader, R. W. F. Atoms in Molecules. A Quantum Theory; Oxford Science Publications: Oxford, 1990.
44. Muzet, N.; Guillot, B.; Jelsch, C.; Lecomte, C. Proc. Natl. Acad. Sci. U.S.A., in press.
45. Burnett, M. N.; Johnson, C. K. ORTEP-III: Oak Ridge Thermal. Ellipsoid Plot Program for Crystal Structure Illustrations; Oak Ridge National Laboratory Report ORNL-6895; 1996.