Calculation of relative binding free energy difference of dhfr inhibitors by a finite difference thermodynamic integration (fdti) approach

Journal of Biomolecular Structure and Dynamics

Volumn 16, Issue 6, 1999, Pages 1239-1244

  Kamath, Shantaram ^a   Coutinho, Evans ^a   Desai, Prashant ^a  

^a BOMBAY COLLEGE OF PHARMACY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AMINOPTERIN; DIHYDROFOLATE REDUCTASE INHIBITOR; METHOTREXATE;

ARTICLE; ENTHALPY; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; MOLECULAR MODEL; NONHUMAN; PRIORITY JOURNAL; THERMODYNAMICS;

EID: 0033037030     PISSN: 07391102     EISSN: 15380254     Source Type: Journal    
DOI: 10.1080/07391102.1999.10508331     Document Type: Article

References (16)

1. Blakely, R. L., 1985. Folates and Pterins Edited by:Blakely, R. L., and Benkovic, S. J., 191–253. New York:Wiley.
2. Green, E., and Demos, C. H., 1984. Folate Antagonists as Therapeutic Agents Edited by:Sirotnak, F. M., Burchall, J. J., Ensminger, W. B., and Montgomery, J. A., Vol. 2, Orlando, FL.:Academic Press.
3. Cheng, C. C., and Roth, B., 1982. Progress in Medicinal Chemistry Edited by:Ellis, C. P., and West, G. B., Vol. 19, 269–331. Amsterdam:Elsevier Biomedical Press.
4. McCormack, J. J., 1990. “ Comprehensive Medicinal Chemistry ”. Edited by:Hansch, C., Sammes, P. G., and Taylor, J. B., Vol. 2, 271–331. Pergamon Press.
5. Kuyper, L. F., 1989. Computer Aided Drug Design Edited by:Perun, T. J., and Propst, C. L., 327–369. New York:Marcel Dekker Inc.
6. Kollman, P., 1993. Chem. Rev., 93:2395–2417.
7. Ajay and Murcko, M. A., 1995. J. Med. Chem., 38:4953–4967.
8. Mezei, M., 1987. J. Chem. Phys., 86:7084–7088.
9. Singh, U. C., 1988. Proc. Natl. Acad. Sci. (USA), 85:4280–4284.
10. Singh, U. C., and Benkovic, S. J., 1988. Proc. Natl. Acad. Sci. (USA), 85:9519–9523.
11. Montgomery, J. A., Piper, J. R., Elliott, R. D., Temple, C., Jr., Roberts, E. C., and Shealy, Y. F., 1979. J. Med. Chem., 22:862–868.
12. Hodnett, C. N., McCormack, J. J., and Sabean, J. A., 1976. J. Pharm. Sci., 65:1150–1154.
13. Osguthorpe, P. D., Roberts, V. A., Osguthorpe, D. J., Genest, M., and Hagler, A. T., 1988. Proteins:Struct. Function. Genet., 4:31–47.
14. Verlet, L., 1967. Phys. Rev., 159:98–103.
15. Filman, D. J., Bolin, J. T., Mathews, D. A., and Kraut, J., 1982. J. Biol. Chem., 257:13663–13672.
16. Press, W. H., Flanney, B. P., Teukolsky, S. A., and Vetterling, W. T., 1986. Numerical Recipes, The Art of Scientific Computing CV Cambridge, UK:Cambridge University Press.