Quantum chemical mass spectrometry: Ab initio study of b 2 ‐ion formation mechanisms for the singly protonated Gln‐His‐Ser tripeptide

2020 ◽  
Vol 34 (12) ◽  
Author(s):  
Julie Cautereels ◽  
Julien Giribaldi ◽  
Christine Enjalbal ◽  
Frank Blockhuys
Keyword(s):  
Mass Spectrometry ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Formation Mechanisms ◽  
Ab Initio Study ◽  
Ion Formation

AB initio quantum chemical study of the reaction mechanism of ethynide ion formation in the C2H2/MOH/DMSO system (M = Li, Na, K)

2009 ◽  
Vol 50 (1) ◽  
pp. 27-33 ◽  
Author(s):  
E. Yu. Larionova ◽  
N. M. Vitkovskaya ◽  
V. B. Kobychev ◽  
N. V. Kaempf ◽  
A. D. Skitnevskaya ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Ion Formation ◽  
Dmso System

A quantum chemical ab initio study of the polymerization to polyhydridophosphazenes

2006 ◽  
Vol 325 (2-3) ◽  
pp. 291-298 ◽  
Author(s):  
Rebecca Fondermann ◽  
Michael Dolg ◽  
Michael Raab ◽  
Edgar Niecke
Keyword(s):  
Ab Initio ◽  
Quantum Chemical ◽  
Ab Initio Study

scholarly journals Gas-Phase Structure of Protonated Histidine and Histidine Methyl Ester:  Combined Experimental Mass Spectrometry and Theoretical ab Initio Study

2005 ◽  
Vol 109 (37) ◽  
pp. 8329-8335 ◽  
Author(s):  
Borislav Kovačević ◽  
Marko Rožman ◽  
Leo Klasinc ◽  
Dunja Srzić ◽  
Zvonimir B. Maksić ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Methyl Ester ◽  
Ab Initio ◽  
Gas Phase ◽  
Phase Structure ◽  
Ab Initio Study ◽  
Gas Phase Structure

Mutagenic Properties of 5-Halogenuracils:  Correlated Quantum Chemical ab Initio Study†

Biochemistry ◽  
2005 ◽  
Vol 44 (5) ◽  
pp. 1701-1707 ◽  
Author(s):  
Michal Hanus ◽  
Martin Kabeláč ◽  
Dana Nachtigallová ◽  
Pavel Hobza
Keyword(s):  
Ab Initio ◽  
Quantum Chemical ◽  
Ab Initio Study

scholarly journals Ab initio study of the electronic spectrum of BeO

1999 ◽  
Vol 64 (12) ◽  
pp. 721-735 ◽  
Author(s):  
Ivana Adamovic ◽  
Maja Parac ◽  
Michael Hanrath ◽  
Miljenko Peric
Keyword(s):  
Energy Range ◽  
Ab Initio ◽  
Electronic Spectrum ◽  
Quantum Chemical ◽  
Electronic States ◽  
Vibrational Structure ◽  
Ab Initio Method ◽  
Ab Initio Study

Low-lying singlet and triplet electronic states of the BeO molecule are calculated by means of the quantum chemical ab initio method. It was found that all states in the energy range from 0 to 50000 cm-1 are of valence character. Particular attention was paid to the investigation of the dissociative behavior of the states considered. The vibrational structure of the A 1P ? X1S and B 1S+ ? X1S+ spectral systems was calculated.

Ab initio quantum-chemical study of the mechanism of methoxide ion formation in MOH/DMSO/CH3OH systems (M = Li, Na, K)

2008 ◽  
Vol 49 (4) ◽  
pp. 595-599 ◽  
Author(s):  
E. Yu. Larionova ◽  
N. M. Vitkovksaya ◽  
V. B. Kobychev ◽  
N. B. Caempf ◽  
B. A. Trofimov
Keyword(s):  
Ab Initio ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Ion Formation ◽  
Methoxide Ion

Quantum-Chemical ab initio Study of Side Chain pKa of Linear and Cyclic Lysine Dipeptides

2020 ◽  
pp. 1-9
Author(s):  
Mohsen Sargolzaei ◽  
Hossein Nikoofard ◽  
Majid Namayandeh Jorabchi
Keyword(s):  
Experimental Data ◽  
Hydrogen Bond ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Biological Activities ◽  
Side Chain ◽  
Ab Initio Study ◽  
Cyclic Dipeptides ◽  
Pka Values ◽  
Pka Value

Cyclic dipeptides show interesting biological activities such as antitumor, antiviral and so on. In biological systems, the bioavailability of drugs is determined by several parameters such as pKa values. In this study, we used DFT and thermodynamics cycle to determine pKa value of side chain of lysine in linear and cyclic dipeptides. All considered dipeptides were optimized using B3LYP and RMSD tool was used to compare the optimized structures. The calculated pKa values were compared with the available experimental data. Our results show that pKa of side chain of lysine increases for cyclic dipeptides compared to the linear ones. To justify the reason of increasing of pKa of cyclic dipeptides, we used NBO and AIM analyses. The analyses showed that a hydrogen bond in cyclic lysine dipeptides is responsible for increasing of pKa.

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