Potential energy curves, surfaces and hypersurfaces. A model to follow and understand the conformational transformations in amino acids

Journal of Molecular Structure: THEOCHEM

Volumn 675, Issue 1-3, 2004, Pages 163-175

  Láng, András ^a   Füzéry, Anna K ^a   Beke, Tamás ^a   Hudáky, Péter ^a   Perczel, András ^a  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

Ab initio; Amino acid; Multidimensional conformation analysis; PEC, potential energy curve; PEHS, potential energy hypersurface; PES, potential energy surface; Potential energy curve, surface and hypersurface; Ramachandran map; Torsional angle

Indexed keywords

ALKANE; ALPHA AMINO ACID; AMINO ACID DERIVATIVE; BETA ALANINE; BETA AMINO ACID; ETHER DERIVATIVE; FUNCTIONAL GROUP; HISTIDINE; IMIDAZOLE; METHIONINE; SULFIDE;

AB INITIO CALCULATION; AMINO ACID ANALYSIS; ARTICLE; CONFORMATION; CONFORMATIONAL TRANSITION; ENERGY; MOLECULAR DYNAMICS; PREDICTION; SURFACE PROPERTY;

EID: 2342565096     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.12.047     Document Type: Article

References (21)

1. Cramer C.J. Essentials of Computational Chemistry. Theories and Models. 2002;Wiley, New York
2. Porter E.A., Wang X., Lee H., Weisblum B., Gellman S.H. Nature. 404:2000;565
3. Umezawa N., Gelman M.A., Haigis M.C., Raines R.T., Gellmann S.H. J. Am. Chem. Soc. 124:2002;368
4. Frackenpohl J., Arvidsson P.I., Schreiber J.V., Seebach D. Chembiochem. 2:2001;445
5. Steer D.L., Lew R.A., Perlmutter P., Smith A.I., Aguilar M.I. Letters in Peptide Science. 8:2001;241
6. Müller A., Schumann F., Koksch M., Sewald N. Letters in Peptide Science. 4:1997;275
7. Rueping M., Mahajan Y., Sauer M., Seebach D. Chembiochem. 3:2002;257
8. Fülöp F. Chem. Rev. 101:2001;2181-2204
9. Chung Y.J., Huck B.R., Christianson L.A., Stanger H.E., Krauthäuser S., Powell D.R., Gellman S.H. J. Am. Chem. Soc. 122:2000;3995-4004
10. Bunnage M.E., Davies S.G., Goodwin C.J. Synlett Letters. 1993;731
11. McGlone S.J., Godfrey P.D. J. Am. Chem. Soc. 117:1995;1043
12. Perczel A., Ángyán J.G., Kajtár M., Viviani W., Rivail J., Marcoccia J.F., Csizmadia I.G. J. Am. Chem. Soc. 113:1991;6256
13. Ramachandran G.N., Ramakrishnan C., Sasisekharan V. J. Mol. Biol. 7:1963;95
14. Perczel A., McAllister M.A., Császár P., Csizmadia I.G. J. Am. Chem. Soc. 115:1993;4849
15. T. Beke, I.G. Csizmadia, A. Perczel, J. Compat. Chem. 25 (2004) 285-307.
16. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision A.1, Gaussian, Inc., Pittsburgh PA, 2003.
17. Yu C.H., Schäfer L., Ramek M. J. Phys. Chem. A. 103:1999;8337-8345
18. Hudáky P., Beke T., Perczel A. J. Mol. Struct. (Theochem). 583:2002;117-135
19. Hudáky P., Hudáky I., Perczel A. J. Mol. Struct. (Theochem). 583:2002;199-213
20. IUPAC Commission on the Nomenclature of Organic Chemistry (CNOC) and IUPAC-IUB Commission on Biochemical Nomenclature (CBN). Nomenclature of α -amino acids, recommendations 1974. Biochem. J. 149:1975;1-16
21. A. Láng, K. György, I. G. Csizmadia, A. Perczel J. Mol. Struct. (THEOCHEM) 666-667 (2003) 219-241.