Parameterization and validation of Gromos force field to use in conformational analysis of epoxidic systems

Journal of Molecular Structure: THEOCHEM

Volumn 778, Issue 1-3, 2006, Pages 21-25

  Suardiaz, Reynier ^a   Maestre, Mitchell ^b   Suárez, Ernesto ^a   Pérez, Carlos ^a  

^a UNIVERSITY OF HAVANA   (Cuba)

^b MAX PLANCK RESEARCH UNIT FOR ENZYMOLOGY OF PROTEIN FOLDING   (Germany)

Author keywords

Conformational analysis; Epoxidic systems; Force field; Gromos; Parameterization

Indexed keywords

EID: 33751239137     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.08.030     Document Type: Article

References (12)

1. Van Gunsteren W.F., and Berendsen H.J.C. Groningen molecular simulation (GROMOS) library manual vols. I-II (1987), Biomos, Groningen
2. .
3. Brosa C., Capdevila J.M., and Zamora I. Tetrahedron 52 (1996) 2435
4. Tori K., Komeno T., Sangaré M., Septe B., Ahond A., and Luckas G. Tetrahedron Lett. (1974) 1157
5. Sierra M.G., Bustos D.A., Zudenigo M.E., and Rúveda E.A. Tetrahedron 42 (1989) 755
6. Funel C., Berrué F., Roussakis C., Fernandez Rodríguez R., and Amade P. J. Nat. Prod. (2004) 491
7. Kamuro Y., and Takatsuto S. Brassinosteroids. In: Sakurai A., Yokota T., and Clouse S.D. (Eds). Steroidal Plant Hormones (1999), Springer-Verlag, Tokyo
8. Hirose C. Bull. Chem. Soc. Jpn. 47 4 (1974) 976
9. Swalen J.D., and Herschbach D.R. J. Chem. Phys. 27 1 (1957) 100
10. Gaussian 98 (Revision A.1), M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian, Inc., Pittsburgh PA, 1998.
11. Dale J. Tetrahedron 22 (1966) 3373. http://srdata.nist.gov/cccbdb/
12. Leach A.R. Molecular Modelling: Principles and Applications (2001), Prentice-Hall