The equivalent potential of water molecules for electronic structure of lysine

Science in China, Series G: Physics, Mechanics and Astronomy

Volumn 50, Issue 1, 2007, Pages 15-30

  Li, Chunjie ^a   Zheng, Haoping ^a   Wang, Xuemei ^a  

^a TONGJI UNIVERSITY   (China)

Author keywords

Electronic structure; Free cluster calculation; Lysine; Self consistent cluster embedding calculation; Water molecule

Indexed keywords

AMINES; AMINO ACIDS; ELECTRONIC PROPERTIES; HEALTH; MOLECULES; ORGANIC ACIDS; SOLUTIONS;

AQUEOUS SOLUTIONS; ELECTRONIC STRUCTURE CALCULATIONS; IN ORDER; POSITIVELY CHARGED; WATER MOLECULES;

ELECTRONIC STRUCTURE;

EID: 46349097794     PISSN: 16721799     EISSN: 18622844     Source Type: Journal    
DOI: 10.1007/s11433-007-0003-4     Document Type: Article

References (30)

1. Zheng H P. One-electron approach and the theory of the self-consistent cluster-embedding calculation method. Phys Lett A, 1997, 226: 223-231, 453
2. Zheng H P. Self-consistent cluster-embedding calculation method and the calculated electronic structure of NiO. Phys Rev B, 1993, 48: 14868-14883
3. Zheng H P. Electronic structure of CoO. Physica B, 1995, 212: 125-138
4. Zheng H, Rao B K, Khanna S N, et al. Electronic structure and binding energies of hydrogen-decorated vacancies in Ni. Phys Rev B, 1997, 55: 4174-4181
5. 7. Eur Phys J B, 2002, 29: 61-69
6. He J, Zheng H P. The electronic structure of GaN and a single Ga-vacancy in GaN crystal. Acta Physica Sinica (in Chinese), 2002, 51: 2580-2588
7. Zheng H P. Electronic structure of trypsin inhibitor from squash seeds in aqueous solution. Phys Rev E, 2000, 62: 5500-5508
8. Zheng H P. First principle ab initio calculation of the electronic structure of protein molecule. Prog Phys (in Chinese), 2000, 20: 291-300
9. Zheng H P. Ab initio calculations of the electronic structures and biological functions of protein molecules. Mod Phys Lett B, 2002, 16: 1151-1162
10. Zheng H P. Electronic structures of Ascaris trypsin inhibitor in solution. Phys Rev E, 2003, 68: 051908
11. Lazaridis T, Karplus M. Discrimination of the native from misfolded protein models with an energy function including implicit solvation. J Mol Boil, 1999, 288(3): 477-487
12. Lazaridis T, Karplus M. Effective energy function for proteins in solution. Proteins: Struct Funct Genet, 1999, 35: 133-152
13. Klamt A, Schüürmann G COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. Chem Soc Perkin Trans, 1993, 2: 799-805
14. York D M, Karplus M. A smooth solvation potential based on the Conductor-Like Screening Model. J Phys Chem A, 1999, 103(50): 11060-11079
15. Guo H, Karplus M. Solvent influence on the stability of the peptide hydrogen bond: A supramolecular cooperative effect. J Phys Chem, 1994, 98: 7104-7105
16. Schaefer M, Karplus M. A comprehensive analytical treatment of continuum electrostatics. J Phys Chem, 1995, 100(5): 1578-1599
17. Ren C L, Hu Y D, Li D Q et al. A new model for the total interaction energy between two surfaces in aqueous solutions. J Adhes, 2004, 80: 831-849
18. Massova I, Kollman P A. Combined molecular mechanical and continuum solvent approach (MM-PBSA/GBSA) to predict ligand binding. Persp Drug Disc Design, 2000, 18: 113-135
19. Wang D C. Protein Project (in Chinese). Beijing: Chemical Industry Press, 2002. 1-6
20. c superconductors. Dissertation for the Doctoral Degree. Baton Rouge: Louisiana State University, 1988
21. Zheng H. Self-consistent cluster embedding calculation method and the electronic structure of NiO and CoO. Dissertation for the Doctoral Degree. Baton Rouge: Louisiana State University, 1993
22. Hohenberg P, Kohn W. Inhomogeneous electron gas. J Phys Rev B, 1964, 136: 864-871
23. Kohn W, Sham L J. Self-consistent equations including exchange and correlation effects. Phys Rev A, 1965, 140: 1133-1138
24. 7. Phys Rev B, 1988, 38: 195-203
25. 4. Phys Rev B, 1991, 44: 2289-2296
26. Zheng H P, He J. Limitations of conventional one-electron approximation methods. J Tongji Univ (in Chinese), 2001, 29: 593-597
27. Xu W H, Zheng H P. Theoretic calculations of Co and Ni clusters with different sizes. J Tongji Univ (in Chinese), 2003, 31: 374-378
28. 4. J Tongji Univ (in Chinese), 2004, 32: 551-555
29. 6 cluster. Acta Physica Sinica (in Chinese), 2004, 53: 1044-1049
30. 5 cluster. Chin Phys, 2005, 14: 529-532