Charge distributions and molecular electrostatic potentials around amino acids: Usefulness of hybridization displacement charge

International Journal of Quantum Chemistry

Volumn 74, Issue 3, 1999, Pages 271-289

  Kushwaha, P S ^a   Kumar, Anil ^a   Mishra, P C ^a  

^a BANARAS HINDU UNIVERSITY   (India)

Author keywords

Amino acids; Electrostatic potential; Hybridization displacement charge; Molecular structure; Proteins

Indexed keywords

EID: 0001252795     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1999)74:3<271::AID-QUA1>3.0.CO;2-F     Document Type: Article

References (37)

1. Clementi, E.; Cavallone, F.; Scordamaglia, R. J Am Chem Soc 1977, 99, 5531.
2. Scordamaglia, R.; Cavallone, F.; Clementi, E. J Am Chem Soc 1977, 99, 5545.
3. Bolis, G.; Clementi, E. J Am Chem Soc 1977, 99, 5550.
4. Sadlej, J. Semi-empirical Methods of Quantum Chemistry; Wiley: New York, 1985.
5. Singh, U. C; Kollman, P. A. J Comp Chem 1984, 5, 129.
6. Chirlian, L. E.; Francl, M. M. J Comp Chem 1987, 8, 894.
7. Breneman, C. M.; Wilberg, K. B. J Comp Chem 1990, 11, 361.
8. Ghermani, N. E.; Bouhmaida, N.; Lecomte, C.; Papet, A. L.; Marsura, A. J Phys Chem 1994, 98, 6287.
9. Kumar, A.; Mohan, C. G.; Mishra, P. C. Int J Quantum Chem 1995, 55, 53.
10. Mohan, C. G.; Kumar, A.; Mishra, P. C. Int J Quantum Chem 1996, 60, 699.
11. Mohan, C. G.; Kumar, A.; Mishra, P. C. Int J Quantum Chem 1997, 62, 67.
12. Mohan, C. G. Ph.D. thesis, Department of Physics, Banaras Hindu University, Varanasi, 1997.
13. Mohan, C. G.; Suresh, C. H.; Mishra, P. C. Proc Indian Acad Sci (Chem Sci) 1996, 108, 469.
14. Mishra, P. C.; Kumar, A. In Molecular Electrostatic Potentials: Concepts and Applications; Murray, J. S.; Sen, K., Eds.; Elsevier: Amsterdam, 1996; p 257.
15. Santhosh, C.; Mishra, P. C. Indian J Biochem Biophys 1996, 33, 458.
16. Santhosh, C.; Mishra, P. C. J Mol Mod 1997, 3, 172.
17. Krack, M.; jug, K. In Molecular Electrostatic Potentials: Concepts and Applications; Murray, J. S.; Sen, K., Eds.; Elsevier: Amsterdam, 1996; p. 330 and references cited therein.
18. Angyan, J. G.; Naray-Szabo, G. In Theoretical Models for Chemical Bonding; Maksic, Z. B., Ed.; Springer-Verlag: Berlin, Part 4, p 1.
19. Sokalski, W. A.; Maruszewski, K.; Hariharan, P. C; Kaufman, J. J. Int J Quantum Chem Quantum Biol Symp 1989, 16, 119.
20. Tan, R. C.; Truong, T. N.; Mccammon, J. A. Biochemistry 1993, 32, 401.
21. Sung, S. S. Biophys J 1995, 68, 826.
22. Ehrlich, J. I.; Schramm, V. L. Biochemistry 1994, 33, 8890.
23. Karla, M.; Cuomo, M.; Arcangeli, A.; Olivotto, M. Biophys J 1995, 68, 2615.
24. Nicholas, J. B.; Hess, A. C. J Am Chem Soc. 1994, 116, 5428.
25. Brenner, D. W.; Robertson, D. H.; Alert, M. L.; White, C. T. Phys Rev Lett 1993, 70, 2174.
26. Allinger, N. L.; Yuh, Y. H.; Lii, J. H. J Am Chem Soc 1989, 111, 8551.
27. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F. J Am Chem Soc. 1985, 107, 3902.
28. Chipot, C.; Maigret, B.; Rivail, J.-L.; J Phys Chem 1992, 96, 10276.
29. Pople, J. A.; Beveridge, D. L. Approximate Molecular Orbital Theory, McGraw-Hill: New York, 1970.
30. Fraga, S.; Parker, J. M. R.; Pocock, J. M. Computer Simulations of Protein Structures and Interactions; Springer-Verlag: Berlin, 1995.
31. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Peterson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peny, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L..; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision B.l; Gaussian Inc.: Pittsburgh, PA, 1995.
32. Sordo, J. A.; Probst, M.; Corongiu, G.; Chin, S.; Clementi, E. J Am Chem Soc 1987, 109, 1702.
33. Fraga, S. J Comput Chem 1982, 3, 329.
34. Fraga, S. Can J Chem 1982, 60, 6206.
35. Santhosh, C.; Mishra, P. C. Int J Quantum Chem 1998, 68, 351.
36. Bliznyuk, A. A.; Voityuk, A. A. J Mol Struct (Theochem) 1988, 164, 343.
37. Downie, N. M.; Heath, R. W. Basic Statistical Methods, 3rd ed.; Harper and Row: New York, 1970; p 230.