Water properties from first principles: Simulations by a general-purpose quantum mechanical polarizable force field

Proceedings of the National Academy of Sciences of the United States of America

Volumn 103, Issue 23, 2006, Pages 8613-8617

  Donchev, A G ^a   Galkin, M G ^a   Illarionov, A A ^a   Khoruzhii, O V ^a   Olevanov, M A ^a   Ozrin, V D ^a   Subbotin, M V ^a   Tarasov, V I ^a  

^a Algodign LLC   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

WATER;

AB INITIO CALCULATION; AQUEOUS SOLUTION; ARTICLE; FORCE; LIQUID; POLARIZATION; PRIORITY JOURNAL; PROTEIN INTERACTION; QUANTUM MECHANICAL POLARIZABLE FORCE FIELD; QUANTUM MECHANICS; SIMULATION; TEMPERATURE DEPENDENCE; THERMODYNAMICS;

DIFFUSION; MODELS, BIOLOGICAL; QUANTUM THEORY; TEMPERATURE; THERMODYNAMICS; WATER;

EID: 33745028071     PISSN: 00278424     EISSN: None     Source Type: Journal    
DOI: 10.1073/pnas.0602982103     Document Type: Article

References (32)

1. Levitt, M. & Lifson, S. (1969) J. Mol. Biol. 46, 269-279.
2. MacKerell, A. D., Jr., Wiorkiewicz-Kuczera, J. & Karplus, M. (1995) J. Am. Chem. Soc. 117, 11946-11975.
3. Jorgensen, W. L., Maxwell, D. S. & Tirado-Rives, J. (1996) J. Am. Chem. Soc. 118, 11225-11236.
4. Halgren, T. A. (1996) J. Comput. Chem. 17, 490-519.
5. Wang, J., Cieplack, P. & Kollman, P. (2000) J. Comput. Chem. 21, 1049-1074.
6. Mahoney, M. W. & Jorgensen, W. L. (2000) J. Chem. Phys. 112, 8910-8922.
7. Kuwajima, S. & Warshel, A. (1990) J. Phys. Chem. 94, 460-466.
8. Stern, H. A., Ritter, F., Berne, B. J. & Friesner, R. A. (2001) J. Chem. Phys. 115, 2237-2251.
9. Ren, P. & Ponder, J. (2002) J. Comp. Chem. 23, 1497-1506.
10. Niesar, U., Corongiu, G., Clementi, E., Kneller, G. R. & Bhattacharya, D. K. (1990) J. Phys. Chem. 94, 7949-7956.
11. Wallqyist, A., Ahlström, P. & Karlström, G. (1990) J. Phys. Chem. 94, 1649-1656.
12. Saint-Martin, H., Hernandez-Cobos, J., Bernal-Uruchurtu, M. I., Ortega-Blake, I. & Berendsen, H. J. C. (2000) J. Chem. Phys. 113, 10899-10912.
13. Burnham, C. J. & Xantheas, S. S. (2002) J. Chem. Phys. 116, 1500-1510.
14. Stern, H. A. & Berne, B. J. (2001) J. Chem. Phys. 115, 7622-7628.
15. Donchev, A. G., Ozrin, V. D., Subbotin, M. V., Tarasov, O. V. & Tarasov, V. I. (2005) Proc. Natl. Acad. Sci. USA 102, 7829-7834.
16. Lide, D. R., ed. (2001) CRC Handbook of Chemistry and Physics (CRC, Boca Raton, FL), 82nd Ed.
17. Krynicki, K., Green, C. D. & Sawyer, D. W. (1979) Faraday Discuss. Chem. Soc. 66, 199-208.
18. Mahoney, M. W. & Jorgensen, W. L. (2001) J. Chem. Phys. 115, 10758-10768.
19. Poulsen, J. A., Nyman, G. & Rossky, P. J. (2005) Proc. Natl. Acad. Sci. USA 102, 6709-6714.
20. Guillot, B. (2002) J. Mol. Liq. 101, 219-260.
21. Soper, K. (2000) Chem. Phys. 258, 121-137.
22. Hura, G., Sorenson, J. M., Glaeser, R. M. & Head-Gordon, T. (2000) J. Chem. Phys. 113, 9140-9148.
23. Artemyev, A., Bibikov, A., Zayets, V. & Bodrenko, I. (2005) J. Chem. Phys. 123, 024103.
24. Car, R. & Parrinello, M. (1985) Phys. Rev. Lett. 55, 2471-2474.
25. Chen, B., Ivanov, I., Klein, M. C. & Parrinello, M. (2003) Phys. Rev. Lett. 91, 215503.
26. Grossman, J. C., Schwegler, E., Draeger, E. W., Gygi, F. & Galli, G. (2004) J. Chem. Phys. 120, 300-311.
27. Kuo, I.-F. W. & Mundy, C. J. (2004) Science 303, 658-660.
28. Kennedy, D. & Norman, C. (2005) Science 309, 75.
29. Swope, W. C., Andersen, H. C., Berens, P. H. & Wilson, K. R. (1982) J. Chem. Phys. 76, 637-649.
30. Martyna, G. J., Klein, M. L. & Tuckerman, M. (1992) J. Chem. Phys. 97, 2635-2643.
31. Berendsen, H. J. C., Postma, J. P. M., DiNola, A. & Haak, J. R. (1984) J. Chem. Phys. 81, 3684-3690.
32. Tuckerman, M. E., Berne, B. J., Martyna, G. J. & Klein, M. L. (1993). J. Chem. Phys. 99, 2796-2808.