Zobrazeno 1 - 10
of 31
pro vyhledávání: '"I. V. Leontyev"'
Publikováno v:
Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology, vol 21, iss 1
Photochemical & Photobiological Sciences
Photochemical & Photobiological Sciences
At the joint between the membrane and hydrophilic arms of the enzyme, the structure of the respiratory complex I reveals a tunnel-like Q-chamber for ubiquinone binding and reduction. The narrow entrance of the quinone chamber located in ND1 subunit f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::caceb1f85bb787e734df0e146d41db98
https://doi.org/10.1007/s43630-021-00113-y
https://doi.org/10.1007/s43630-021-00113-y
Autor:
Ganesh Kamath, Roger D. Kornberg, I. V. Leontyev, Leonid Pereyaslavets, Michael Levitt, M. A. Olevanov, Oleg Butin, Igor V. Kurnikov, Alexey A. Illarionov, Boris Fain
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America
Significance In molecular modeling the motion of nuclei, especially hydrogen, cannot be described using the laws of classical mechanics. The importance of nuclear quantum effects has long been appreciated by the ab initio molecular dynamics and by th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a9f266767c8f95ac18103873f6111ba3
https://doi.org/10.1073/pnas.1806064115
https://doi.org/10.1073/pnas.1806064115
Autor:
O. A. Kislyak, I. V. Leontyeva, A. V. Starodubova, A. A. Alersandrov, M. G. Bubnova, Yu. R. Varaeva, A. A. Kamalova, L. V. Kozlova, E. V. Pavlovskaya, D. A. Polunina, V. A. Revyakina, V. B. Rozanov, D. I. Sadykova, E. S. Slastnikova, T. V. Strokova, S. A. Ushakova
Publikováno v:
Евразийский Кардиологический Журнал, Vol 0, Iss 3, Pp 6-35 (2023)
The EAC Guidelines represent the views of the EAC, and were produced after careful consideration of the scientific and medical knowledge, and the evidence available at the time of their publication.
Externí odkaz:
https://doaj.org/article/afd41a15612d4f31a855895fc8704e92
Autor:
Oleg Butin, Leonid Pereyaslavets, Ganesh Kamath, I. V. Leontyev, M. A. Olevanov, Igor V. Kurnikov, Boris Fain, Alexey A. Illarionov
Publikováno v:
Journal of Computer-Aided Molecular Design. 30:977-988
We present the performance of blind predictions of water-cyclohexane distribution coefficients for 53 drug-like compounds in the SAMPL5 challenge by three methods currently in use within our group. Two of them utilize QMPFF3 and ARROW, polarizable fo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f719cd38ae507104d046da0607e2aa59
https://doi.org/10.1007/s10822-016-9958-4
https://doi.org/10.1007/s10822-016-9958-4
Publikováno v:
The journal of physical chemistry. A. 122(48)
The standard approach to calculating the dielectric constant from molecular dynamics (MD) simulations employs a variant of the Kirkwood-Fröhlich methodology. Many popular nonpolarizable models of water, such as TIPnP, give a reasonable agreement wit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3cc690b0723fa80bc0cca44ab78d5718
https://pubmed.ncbi.nlm.nih.gov/30419746
https://pubmed.ncbi.nlm.nih.gov/30419746
Autor:
Alexei A. Stuchebrukhov, Leland B. Gee, Stephen P. Cramer, Vladimir Pelmenschikov, Aubrey D. Scott, I. V. Leontyev
Publikováno v:
Biochemistry. 54:3314-3319
Evidence of a CO docking site near the FeMo cofactor in nitrogenase has been obtained by Fourier transform infrared spectroscopy-monitored low-temperature photolysis. We investigated the possible migration paths for CO from this docking site using mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2eb837e8207d70d865d9016beac8e034
https://doi.org/10.1021/acs.biochem.5b00216
https://doi.org/10.1021/acs.biochem.5b00216
Publikováno v:
Journal of chemical theory and computation, vol 10, iss 10
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation
The energetics of water molecules in proteins is studied using the water placement software Dowser. We compared the water position predictions for 14 high-resolution crystal structures of oligopeptide-binding protein (OppA) containing a large number
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::98e6de580532bb54d1fe542687e71332
https://doi.org/10.1021/ct500358r
https://doi.org/10.1021/ct500358r
Publikováno v:
Molecular Physics. 109:217-227
Potentials of mean force (PMF) are calculated for two model ion pairs in two non-aqueous solvents. Standard non-polarizable molecular dynamics simulation (NPMD) and approximate polarizable simulation (PMD) are implemented and compared as tools for mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a6038f5b40ba09d5155cd936799e84b7
https://doi.org/10.1080/00268976.2010.515259
https://doi.org/10.1080/00268976.2010.515259
Publikováno v:
Journal of Chemical Theory and Computation. 6:3153-3161
Employing the continuum dielectric model for electronic polarizability, we have developed a new consistent procedure for parameterization of the effective nonpolarizable potential of liquid water. The model explains the striking difference between th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7dcce0a2645b05ac4d2c2a75849108ae
https://doi.org/10.1021/ct1002048
https://doi.org/10.1021/ct1002048
Publikováno v:
Chemical Physics. 319:4-15
Outersphere reorganization energies ( λ ) for intramolecular electron transfer (ET) and hole transfer are studied in anion- and cation-radical forms of complex organic substrates (biphenylyl-spacer-naphtyl) in polar solvents simulated by means of th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::de52128427fd07250eb06a9aa6b40e7e
https://doi.org/10.1016/j.chemphys.2005.03.037
https://doi.org/10.1016/j.chemphys.2005.03.037