Conformational Analysis and HF ab initio Geometry Optimization of Kyotorphine and Its Sulfo-Analogues Norsulfoarginine-Tyrosine and Tyrosine-Norsulfoarginine

2014 ◽  
pp. 67-74
Author(s):  
Nicolay I. Dodoff ◽  
Tatyana A. Dzimbova ◽  
Tamara I. Pajpanova
Keyword(s):  
Conformational Analysis ◽  
Ab Initio ◽  
Geometry Optimization

Ab initio conformational analysis and geometry optimization of cyclooctane and comparison with molecular mechanics results

1988 ◽  
Vol 164 (1-2) ◽  
pp. 93-103 ◽  
Author(s):  
Khamis Siam ◽  
Olga V. Dorofeeva ◽  
Vladimir S. Mastryukov ◽  
John D. Ewbank ◽  
Norman L. Allinger ◽  
...  
Keyword(s):  
Conformational Analysis ◽  
Ab Initio ◽  
Molecular Mechanics ◽  
Geometry Optimization

scholarly journals Conformational analysis and vibrational spectroscopic investigation of L-alanyl-L-glutamine dipeptide

2010 ◽  
Vol 24 (3-4) ◽  
pp. 219-232 ◽  
Author(s):  
Serda Kecel ◽  
Aysen E. Ozel ◽  
Sevim Akyuz ◽  
Sefa Celik
Keyword(s):  
Conformational Analysis ◽  
Ab Initio ◽  
Solid Phase ◽  
Molecular Mechanic ◽  
Geometry Optimization ◽  
Basis Set ◽  
Side Chain ◽  
Torsion Angles ◽  
Anticancer Chemotherapy ◽  
Vibrational Wavenumbers

In this study conformational behavior of anticancer chemotherapy dipeptide Ala-Gln and its dimers have been investigated by molecular mechanic and ab-initio calculations. The calculations on Ala-Gln dipeptide as a function of side chain torsion angles, enable us to determine their energetically preferred conformations. The relative positions of the side chain residues of the stable conformations of dipeptide were obtained, depending on the obtained conformational analysis results. The lowest energy conformation of the dipeptide has been determined by using the Ramachandran maps (Biopolymers6(1963), 1494;J. Mol. Biol.7(1963), 95) and compared with the quantum chemical ab-initio results. The geometry optimization, vibrational wavenumbers and intensity calculations of Ala-Gln dipeptide were carried out with theGaussian03program by using DFT with B3LYP functional and 6-31++G(d,p) basis set. The IR (4000–400 cm−1) and Raman spectra of the Ala-Gln dipeptide have been reported in solid phase, and compared with the theoretical vibrational data.

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

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