Supercomputer technologies for structural-kinetic study of mechanisms of enzyme catalysis: A quantum-chemical description of aspartoacylase catalysis
Publication type: Journal Article
Publication date: 2017-06-01
scimago Q4
wos Q4
SJR: 0.195
CiteScore: 1.7
Impact factor: 1.5
ISSN: 00125016, 16083121
Physical and Theoretical Chemistry
Abstract
The results of modeling of the complete catalytic cycle of aspartoacylase-catalyzed N-acetylaspartate hydrolysis by the combined quantum mechanics/molecular mechanics method and with the use of umbrella sampling replica-exchange molecular dynamics simulations are reported. It has been shown that the decrease in the high-energy barriers of rate-limiting stages is achieved through the preceding equilibrium stages, such as proton transfer and conformational changes. General features of the catalytic behavior of enzymes have been formulated.
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Varfolomeev S. D. et al. Supercomputer technologies for structural-kinetic study of mechanisms of enzyme catalysis: A quantum-chemical description of aspartoacylase catalysis // Doklady Physical Chemistry. 2017. Vol. 474. No. 2. pp. 89-92.
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Varfolomeev S. D., Kots E. D., Khrenova M. G., Lushchekina S. V., Nemukhin A. V. Supercomputer technologies for structural-kinetic study of mechanisms of enzyme catalysis: A quantum-chemical description of aspartoacylase catalysis // Doklady Physical Chemistry. 2017. Vol. 474. No. 2. pp. 89-92.
Cite this
RIS
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TY - JOUR
DO - 10.1134/S0012501617060045
UR - https://doi.org/10.1134/S0012501617060045
TI - Supercomputer technologies for structural-kinetic study of mechanisms of enzyme catalysis: A quantum-chemical description of aspartoacylase catalysis
T2 - Doklady Physical Chemistry
AU - Varfolomeev, S. D.
AU - Kots, E D
AU - Khrenova, M. G.
AU - Lushchekina, S V
AU - Nemukhin, A. V.
PY - 2017
DA - 2017/06/01
PB - Pleiades Publishing
SP - 89-92
IS - 2
VL - 474
SN - 0012-5016
SN - 1608-3121
ER -
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BibTex (up to 50 authors)
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@article{2017_Varfolomeev,
author = {S. D. Varfolomeev and E D Kots and M. G. Khrenova and S V Lushchekina and A. V. Nemukhin},
title = {Supercomputer technologies for structural-kinetic study of mechanisms of enzyme catalysis: A quantum-chemical description of aspartoacylase catalysis},
journal = {Doklady Physical Chemistry},
year = {2017},
volume = {474},
publisher = {Pleiades Publishing},
month = {jun},
url = {https://doi.org/10.1134/S0012501617060045},
number = {2},
pages = {89--92},
doi = {10.1134/S0012501617060045}
}
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MLA
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Varfolomeev, S. D., et al. “Supercomputer technologies for structural-kinetic study of mechanisms of enzyme catalysis: A quantum-chemical description of aspartoacylase catalysis.” Doklady Physical Chemistry, vol. 474, no. 2, Jun. 2017, pp. 89-92. https://doi.org/10.1134/S0012501617060045.
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