Hydration of the neurotransmitter <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si18.svg"><mml:mrow><mml:mi>γ</mml:mi></mml:mrow></mml:math>-aminobutyric acid and its isomer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si19.svg"><mml:mrow><mml:mi>α</mml:mi></mml:mrow></mml:math>-aminobutyric acid

Friesen, Sergej; Fedotova, M. V.; Kruchinin, Sergey E.; Buchner, Richard

doi:10.1016/j.molliq.2023.121363

Cited by 6 publications

(3 citation statements)

References 49 publications

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“…Or are some of them ( Z ib ) even “frozen” (irrotationally bound, ib) on the DR timescale, such as commonly observed for ionic and zwitterionc solutes? 56,60,80 With –NH 2 and –OH moieties at rather close distance in MEA, a water dipole would be effectively immobilized when the H 2 O molecule donates a hydrogen bond to one of these groups and simultaneously accepts a hydrogen bond from the other, provided both H-bonds are sufficiently strong and thus long-lived. Possible candidates would be a configuration where the H 2 O molecule donates a H-bond to the N atom of MEA and simultaneously accepts one from the OH moiety of MEA (H w –N MEA & O w –H (OH)MEA ) or alternatively the combination (H w –O MEA & O w –H (NH 2 )MEA ).…”

Section: Resultsmentioning

confidence: 99%

“…Or are some of them (Z ib ) even ''frozen'' (irrotationally bound, ib) on the DR timescale, such as commonly observed for ionic and zwitterionc solutes? 56,60,80 With -NH 2 and -OH moieties at rather close distance in MEA, a water dipole would be effectively immobilized when the H 2 O molecule donates a hydrogen bond to one of these groups and simultaneously accepts a hydrogen bond from the other, provided both H-bonds are sufficiently strong and thus long-lived.…”

Section: Water Relaxationmentioning

confidence: 99%

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What is behind a gas stream scrubbing liquid? Monoethanolamine/water mixtures as seen by dielectric relaxation spectroscopy

Agieienko,

Buchner

2024

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 99%

Section: Water Relaxationmentioning

confidence: 99%

What is behind a gas stream scrubbing liquid? Monoethanolamine/water mixtures as seen by dielectric relaxation spectroscopy

Agieienko,

Buchner

2024

Phys. Chem. Chem. Phys.

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“…In recent years, the 3D-RISM method, also known as the molecular theory of solvation, including its combination with various predictive models [21][22][23], has become increasingly popular in studies of both small [24][25][26][27][28][29][30][31][32] and large [33][34][35][36][37][38][39][40] biomolecules, including viruses [5,[41][42][43][44][45]. This modern approach has achieved great success in exploring the diversity of processes occurring in biosystems, such as solvation, molecular recognition, including binding with ligands, and protein-protein interactions (see, for instance, [33][34][35][36][37]).…”

Section: The 3d-rism Approach As a Promising Tool For Studying Hydrat...mentioning

confidence: 99%

The Three-Dimensional Reference Interaction Site Model Approach as a Promising Tool for Studying Hydrated Viruses and Their Complexes with Ligands

Fedotova,

Chuev

2024

IJMS

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Viruses are the most numerous biological form living in any ecosystem. Viral diseases affect not only people but also representatives of fauna and flora. The latest pandemic has shown how important it is for the scientific community to respond quickly to the challenge, including critically assessing the viral threat and developing appropriate measures to counter this threat. Scientists around the world are making enormous efforts to solve these problems. In silico methods, which allow quite rapid obtention of, in many cases, accurate information in this field, are effective tools for the description of various aspects of virus activity, including virus–host cell interactions, and, thus, can provide a molecular insight into the mechanism of virus functioning. The three-dimensional reference interaction site model (3D-RISM) seems to be one of the most effective and inexpensive methods to compute hydrated viruses, since the method allows us to provide efficient calculations of hydrated viruses, remaining all molecular details of the liquid environment and virus structure. The pandemic challenge has resulted in a fast increase in the number of 3D-RISM calculations devoted to hydrated viruses. To provide readers with a summary of this literature, we present a systematic overview of the 3D-RISM calculations, covering the period since 2010. We discuss various biophysical aspects of the 3D-RISM results and demonstrate capabilities, limitations, achievements, and prospects of the method using examples of viruses such as influenza, hepatitis, and SARS-CoV-2 viruses.

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Molecular insight on hydration of protein tyrosine phosphatase 1B and its complexes with ligands

Kruchinin

Chuev

Fedotova

2023

Journal of Molecular Liquids

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Hydration of the neurotransmitter γ-aminobutyric acid and its isomer α-aminobutyric acid

Cited by 6 publications

References 49 publications

What is behind a gas stream scrubbing liquid? Monoethanolamine/water mixtures as seen by dielectric relaxation spectroscopy

What is behind a gas stream scrubbing liquid? Monoethanolamine/water mixtures as seen by dielectric relaxation spectroscopy

The Three-Dimensional Reference Interaction Site Model Approach as a Promising Tool for Studying Hydrated Viruses and Their Complexes with Ligands

Molecular insight on hydration of protein tyrosine phosphatase 1B and its complexes with ligands

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