scholarly journals Novel mechanisms of the conformational transformations of the biologically important G·C nucleobase pairs in Watson–Crick, Hoogsteen and wobble configurations via the mutual rotations of the bases around the intermolecular H-bonds: a QM/QTAIM study

RSC Advances ◽  
2021 ◽  
Vol 11 (41) ◽  
pp. 25700-25730
Author(s):  
Ol'ha O. Brovarets' ◽  
Alona Muradova ◽  
Dmytro M. Hovorun
Keyword(s):  
Conformational Transformations ◽  
Mutual Rotation

It was established conformational transformations of the G·C nucleobase pairs, occurring via the mutual rotation of the G and C bases around the intermolecular H-bonds.

Conformational Transformations of ε-Caprolactam as an Advantage in the Production of Molecular Complexes Used in Adhesive Technology

2018 ◽  
Vol 11 (2) ◽  
pp. 117-121 ◽  
Author(s):  
A. F. Puchkov ◽  
N. A. Tret’yakova ◽  
E. A. Mamin ◽  
M. P. Spiridonova
Keyword(s):  
Molecular Complexes ◽  
Conformational Transformations

scholarly journals Conformational Transformations of Sulfur-Containing Rings: 2-Methyltetrahydrothiophene Gas-Phase Structures

ChemPhysChem ◽  
2015 ◽  
Vol 16 (2) ◽  
pp. 265-265
Author(s):  
Vinh Van ◽  
Christina Dindic ◽  
Ha Vinh Lam Nguyen ◽  
Wolfgang Stahl
Keyword(s):  
Gas Phase ◽  
Phase Structures ◽  
Conformational Transformations ◽  
Sulfur Containing

Conformational transformations of the γ-isomer of hexachlorocyclohexane during prolonged storage

2018 ◽  
pp. 75-81
Author(s):  
L.V. Kaabak ◽  
A.V. Koshelev ◽  
V.A. Belikov ◽  
Yu.A. Eleev ◽  
O.G. Strukov ◽  
...  
Keyword(s):  
Prolonged Storage ◽  
Conformational Transformations

scholarly journals A Hidden Side of the Conformational Mobility of the Quercetin Molecule Caused by the Rotations of the O3H, O5H and O7H Hydroxyl Groups: In Silico Scrupulous Study

Symmetry ◽  
2020 ◽  
Vol 12 (2) ◽  
pp. 230 ◽  
Author(s):  
Ol’ha O. Brovarets’ ◽  
Dmytro M. Hovorun
Keyword(s):  
Energy Barrier ◽  
Conformational Dynamics ◽  
Point Symmetry ◽  
Quantum Mechanical ◽  
Hydroxyl Groups ◽  
Free Energy Barrier ◽  
Quantum Mechanical Theory ◽  
Conformational Transformations ◽  
Orthogonal Orientation ◽  
Conformational Rearrangements

In this study at the MP2/6-311++G(2df,pd)//B3LYP/6-311++G(d,p) level of quantum-mechanical theory it was explored conformational variety of the isolated quercetin molecule due to the mirror-symmetrical hindered turnings of the O3H, O5H and O7H hydroxyl groups, belonging to the A and C rings, around the exocyclic C–O bonds. These dipole active conformational transformations proceed through the 72 transition states (TSs; C1 point symmetry) with non-orthogonal orientation of the hydroxyl groups relatively the plane of the A or C rings of the molecule (HO7C7C8/HO7C7C6 = ±(89.9–93.3), HO5C5C10 = ±(108.9–114.4) and HO3C3C4 = ±(113.6–118.8 degrees) (here and below signs ‘±’ corresponds to the enantiomers)) with Gibbs free energy barrier of activation ΔΔGTS in the range 3.51–16.17 kcal·mol−1 under the standard conditions (T = 298.1 K and pressure 1 atm): ΔΔGTSO7H (3.51–4.27) < ΔΔGTSO3H (9.04–11.26) < ΔΔGTSO5H (12.34–16.17 kcal mol−1). Conformational dynamics of the O3H and O5H groups is partially controlled by the intramolecular specific interactions O3H…O4, C2′/C6′H…O3, O3H…C2′/C6′, O5H…O4 and O4…O5, which are flexible and cooperative. Dipole-active interconversions of the enantiomers of the non-planar conformers of the quercetin molecule (C1 point symmetry) is realized via the 24 TSs with C1 point symmetry (HO3C3C2C1 = ±(11.0–19.1), HC2′/C6′C1′C2 = ±(0.6–2.9) and C3C2C1′C2′/C3C2C1′C6′ = ±(1.7–9.1) degree; ΔΔGTS = 1.65–5.59 kcal·mol−1), which are stabilized by the participation of the intramolecular C2′/C6′H…O1 and O3H…HC2′/C6′ H-bonds. Investigated conformational rearrangements are rather quick processes, since the time, which is necessary to acquire thermal equilibrium does not exceed 6.5 ns.

Electron-conformational transformations govern the temperature dependence of the cardiac ryanodine receptor gating

JETP Letters ◽  
2015 ◽  
Vol 102 (1) ◽  
pp. 62-68 ◽  
Author(s):  
A. S. Moskvin ◽  
B. I. Iaparov ◽  
A. M. Ryvkin ◽  
O. E. Solovyova ◽  
V. S. Markhasin
Keyword(s):  
Temperature Dependence ◽  
Ryanodine Receptor ◽  
Conformational Transformations ◽  
Cardiac Ryanodine Receptor

Topological aspects of the conformational transformations in polypeptides and proteins

Biopolymers ◽  
1983 ◽  
Vol 22 (1) ◽  
pp. 37-42 ◽  
Author(s):  
P. de Santis ◽  
S. Morosetti ◽  
A. Palleschi
Keyword(s):  
Conformational Transformations
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