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N---L- . ., . ., . ., . .

(, )
L-, - - . . , , [1]. лЁ . N---L-. , , - . . 20- L-. (3Pro) 444


. . . -- -- 2006, . 2, . 444н454 Kondratiev M. S. at al -- MCE -- 2006, v. 2, p. 444н454

3 - . , , [2]. (1 .). . , [3]. , C--N C--C' (.1) [3н7].

. 1. ( N---L-)

лЁ . - (н600) н (н1000), н (н250) (н500). - , , (н1100) (+1400)[3н5]. [3-11]: R ( R), 445


7. , Part 7. Mathematical Models In Biology, Ecology And Chemistry

; B ( C5ext), -, L ( L) M ( C7eq) H ( 7ax). , N-C-=O: - - = C-N. () 3- , 20- . (.1). , ( C5ext). manaAsp mana-Glu: ( BF), (IB- ). , -, = C-N , -, - . R ( R), = CN, -. л Ё н ( C7eq) (7ax). - = C-N .
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. . . -- -- 2006, . 2, . 444н454 Kondratiev M. S. at al -- MCE -- 2006, v. 2, p. 444н454

1. PM3- N---L- (mana-X)
mana-Ala B H L M R B H L M R B H L M R B H L M R BF IB B H L M R B H L M R B H L M R BF IB B H L M R B H L M R B H L M R . . (/) -93.86 -91.44 -90.63 -91.2 -77.76 -76.44 -74.7 -78.09 -76.91 -128.51 -122.9 -124.24 -128.23 -179.21 -176.94 -176.89 -178.48 -177.81 -181.43 -83.81 -79.44 -78.64 -80.95 -133.1 -128.33 -128.4 -131.31 -132.87 -184.34 -182.67 -180.07 -183.65 -181.85 -181.41 -184.99 -88.61 -88.61 -88.61 -87.27 -88.61 -59.39 -56.47 -54.48 -107.48 -104.85 -100.99 -105.14 -104.85 mana-Leu B H L M R B H L M R B H L M R B H L M R . . (/) -109.96 -106.77 -104.71 -108.31 -106.99 -103.62 -100.23 -98.06 -101.79 -101.08 -94.23 -91.68 -89.66 -92.47 -90.34 -65.51 -62.23 -61.75 -61.58

mana-Arg

mana-Lys

mana-Asn

mana-Met

mana-Asp

mana-Phe

mana-Cys

mana-Pro

B X M R B H L M R B H L M R

-93.75 -93.19 -92.84 -92.57 -133.94 -130.56 -128.05 -131.47 -130.82 -139.14 -134.25 -139.81 -138.47 -134.59

mana-Gln

mana-Ser

mana-Glu

mana-Thr

mana-Gly

mana-Trp

mana-His

mana-Tyr

mana-Ile

mana-Val

B H L M R B H L M R B H L M R

-48.01 -43.82 -43.28 -42.98 -110.6 -107.18 -106.8 -106.68 -102.69 -99.09 -96.57 -100.53 -99.81

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7. , Part 7. Mathematical Models In Biology, Ecology And Chemistry

L (L), . . , , . (. 2), (R, L, B, M, H) . G0 . , , , н .

. 2. 3- ,

, [8н13], , ab initio - , , 448


. . . -- -- 2006, . 2, . 444н454 Kondratiev M. S. at al -- MCE -- 2006, v. 2, p. 444н454

. , ab initio-, :

M > B > H > R > (L),
:

B > (M)R > H > L.
, , [8н13] . ab initio- [14,15]. , , [15] , , [8н13], . . 2 . , . , . , , , -- R. , - -. -, , .

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7. , Part 7. Mathematical Models In Biology, Ecology And Chemistry

2.
manaAla 1
-1 (cm )

2 (cm-1) 38 64 65 34 40 64 46 51 44 43 61 43 57 46 47 64 52 56 47 41 55 48 47 45

3 (cm-1) 67 75 72 65 50 70 61 62 47 65 65 63 79 64 58 69 54 75 57 56 61 67 69 47

manaLeu



1 (cm-1)

2 (cm-1) 37 52 43 50 36 40 48 43 36 30 35 38 33 24 30 23 24 21 22 36 29 23

3 (cm-1) 46 60 54 57 49 59 56 55 50 32 59 42 51 33 45 61 54 33 34 53 53 40

B H L M R

21 61 17 18 32 47 31 48 32 24 41 26 49 36 28 41 32 46 34 33 40 37 42 31

B H L M R

21 42 26 41 23 19 42 30 29 23 26 24 30 21 21 14 22 18 20 19 23 20

manaIle

B H L M R

manaCys

B H L M R

manaSer

B H L M R

manaMet

B H L M R

manaThr

B H L M R

manaTrp

B H L M R

manaVal

B H L M R

manaTyr

B H L M R

. , , лЁ -

450


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(. 3). - , -, - =--N. , , .
3. 3- 20 R L B (.) -97 ? -146 42 ? 79 -93 ? -152 (.) -32 ? -83 40 ? 61 93 ? 165 O=CнC нN (.) 91 ? 152 34 ? 54 -15 ? -88

M H

-68 ? -78 57 ? 74

70 ? 83 -39 ? -105

67 ? 102 76 ? 138

O- - = -N . , лЁ , , л Ё . . , -лЁ -лЁ .
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7. , Part 7. Mathematical Models In Biology, Ecology And Chemistry

. , .


1. ., . ( ). нн .: , 2002. -- 589 . 2. Anisimov, V.N., Anikin, N., Bugaenko, V., Bobrikov, V. and Andreyev, V. Accuracy assessment of semiempirical molecular electrostatic potential of proteins // Theor. Chem. Acc. -- 2003. -- Vol. 109. -- P. 213н219. 3. .. . .3. . нн .: , 1997. -- 604 . 4. Ramachandran, G.N., Ramakrishnan, C. and Sasisekharan, V. Stereochemistry of polypeptide chain configurations. // J. Mol. Biol. -- 1963. -- Vol. 7. -- P. 95н99. 5. Ramachandran, G. N., and Sasisekharan, V. Conformation of polypeptides and proteins. // Adv. Protein Chem. -- 1968. -- Vol. 23. -- P. 283н437. 6. Leach, S., Nemethy, G. and Scheraga, H.A. Computation of the sterically allowed conformations of peptides. // Biopolymers. -- 1966. -- Vol. 4. -- P. 369н407. 7. Scott, R.A. and Scheraga, H.A. Conformational analysis of macromolecules. III. Helical structures of polyglycine and poly-L-alanine. // J. Chem. Phys. -- 1966. -- Vol. 45. -- P. 2091н2101. 8. Bohm, H-J. and Brode, S. Ab Initio SCF calculations on low-energy conformers of N-Acetyl-N-methylalaninamide and N-Acetyl-N-methylglycinamide // J. Am. Chem. Soc. -- 1991. -- Vol. 113. -- P. 7129н7135. 9. Frey, R.F., Coffin, J., Newton, S.Q., Ramek, M., Cheng, V.K.W., Momany, F.A. and Schaefer L. Importance of correlation-gradient geometry optimization for molecular conformational analysis // J. Am. Chem. Soc. -- 1992. -- Vol. 114. -- P. 5369н5377. 10. Shang, H.S. and Head-Gordon T. Stabilization of helices in glycine and alanine dipeptides in a reaction field model of solvent // J. Am. Chem. Soc. -- 1994. -- Vol. 116. -- P. 1528н1532.

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. . . -- -- 2006, . 2, . 444н454 Kondratiev M. S. at al -- MCE -- 2006, v. 2, p. 444н454

11. Elstner, M., Jalkanen, K.J., Knapp-Mohammady, M., Frauenheim, T. and Suhai, S. Energetics and structure of glycine and alanine based model peptides: Approximate SCC-DFTB, AM1 and PM3 methods in comparison with DFT, HF and MP2 calculations // Chem. Phys. -- 2001. Vol. 263. -- P. 203н219. 12. Jajkanen, K.J., Elstner, M. and Suhai, S. Amino acids and small peptides as building blocks for proteins: comparative theoretical and spectroscopic studies // J. Mol. Struct. (THEOCHEM). -- 2004. -- Vol. 675. -- P. 61н 77. 13. Bisetty, K., Catalan, J.G., Kruger, H.G. and Perez, J.J. Conformational analysis of small peptides of the type Ac-X-NHMe, where X=Gly, Ala, Aib and Cage // J. Mol. Struct. (THEOCHEM). -- 2005. -- Vol. 731. -- P. 127н137. 14. Stepanian, S.G., Reva, I.D., Radchenko, E.D. and Adamowicz, L. Conformers on nonionized proline. Matrix-isolation infrared and post-HartreeFock ab initio study // J. Phys. Chem. -- 2001. -- Vol. 105. -- P. 10664н 10672. 15. Mohle K. and Hofmann H-J. Stability order of basic peptide conformations reflected by density functional theory // J. Mol. Model. -- 1998. -- Vol. 4. -- P. 53н60.

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COMPARATIVE CONFORMATIONAL ANALYSIS OF ISOLATED ROTAMERS IN METHYLAMIDES OF N-ACETYL--L-AMINO ACIDS Kondratiev M. S., Samchenko A. A., Komarov V. M., Kabanov A. V.

(Russia, Pushchino)

General structural and thermodynamic features of low-energy conformers in monopeptides of l-amino acids were revealed by using semi-empirical quantum-chemical calculations. We concluded, that primary realization by peptide conformers both helix-like and -like forms is the internal property of a monopeptide molecular core itself.

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