Calculation of proton-transfer energies and electrostatic lattice energies of various amino acids and peptides using CNDO/2 and ab initio SCF methods

1981 ◽  
Vol 103 (26) ◽  
pp. 7701-7706 ◽  
Author(s):  
J. Voogd ◽  
J. L. Derissen ◽  
F. B. Van Duijneveldt
Keyword(s):  
Amino Acids ◽  
Proton Transfer ◽  
Ab Initio ◽  
Lattice Energies

Determination of Proton Transfer Energies and Lattice Energies of Several Amino Acid Zwitterions

1994 ◽  
Vol 98 (42) ◽  
pp. 10742-10749 ◽  
Author(s):  
Kyoung Tai No ◽  
Kwang Hwi Cho ◽  
Oh Young Kwon ◽  
Mu Shik Jhon ◽  
Harold A. Scheraga
Keyword(s):  
Amino Acid ◽  
Proton Transfer ◽  
Lattice Energies

Assorted interactions of amino acids prevailing in aqueous vitamin C solutions probed by physicochemical and ab-initio contrivances

2017 ◽  
Vol 687 ◽  
pp. 209-221 ◽  
Author(s):  
Koyeli Das ◽  
Milan Chandra Roy ◽  
Biplab Rajbanshi ◽  
Mahendra Nath Roy
Keyword(s):  
Amino Acids ◽  
Vitamin C ◽  
Ab Initio

scholarly journals Experimental and Computational Vibration Study of Amino Acids

2013 ◽  
Vol 15 ◽  
pp. 1-17 ◽  
Author(s):  
Musa E. Mohamed ◽  
Abdelhafeez M.A. Mohammed
Keyword(s):  
Amino Acids ◽  
Glutamic Acid ◽  
Ab Initio ◽  
Vibrational Frequencies ◽  
Empirical Methods ◽  
Vibrational Studies ◽  
Semi Empirical

Vibrational studies of amino acids experimentally and theoretically have been performed. The Semi-empirical methods optimization by PM6 and RM1 on the l- and d-amino acids (alanine, phenylalanine, aspartic and glutamic acid), showed no difference in energy between l-and d-isomers. The vibrational frequencies were calculated by semi-emprical methods (PM6 and RM1) and Ab Initio methods (B3LYP/6-31+G(d) and were scaled down by factors of 0.925 (RM1), 1.09 (PM6) and 0.89 (B3LYP/6-31+G(d)). The calculated and experimental vibrational frequencies have shown good general agreement.

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