Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Serzhan Sakipov"'
Accurate determination of solvation free energies of neutral organic compounds from first principles
Autor:
Leonid Pereyaslavets, Ganesh Kamath, Oleg Butin, Alexey Illarionov, Michael Olevanov, Igor Kurnikov, Serzhan Sakipov, Igor Leontyev, Ekaterina Voronina, Tyler Gannon, Grzegorz Nawrocki, Mikhail Darkhovskiy, Ilya Ivahnenko, Alexander Kostikov, Jessica Scaranto, Maria G. Kurnikova, Suvo Banik, Henry Chan, Michael G. Sternberg, Subramanian K. R. S. Sankaranarayanan, Brad Crawford, Jeffrey Potoff, Michael Levitt, Roger D. Kornberg, Boris Fain
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-7 (2022)
Theoretical estimations of solvation free energy by continuum solvation models are generally not accurate. Here the authors report a polarizable force field fitted entirely to first-principles calculations for the estimation of free energy of solvati
Externí odkaz:
https://doaj.org/article/196a3e9a85954eee90c95898bb4c8175
Publikováno v:
Redox Biology, Vol 11, Iss , Pp 516-523 (2017)
Red blood cell hemolysis in sickle cell disease (SCD) releases free hemoglobin. Extracellular hemoglobin and its degradation products, free heme and iron, are highly toxic due to oxidative stress induction and decrease in nitric oxide availability. W
Externí odkaz:
https://doaj.org/article/c750b5d86314409f809856d5bb2114b5
Autor:
Grzegorz Nawrocki, Igor Leontyev, Serzhan Sakipov, Mikhail Darkhovskiy, Igor Kurnikov, Leonid Pereyaslavets, Ganesh Kamath, Ekaterina Voronina, Oleg Butin, Alexey Illarionov, Michael Olevanov, Alexander Kostikov, Ilya Ivahnenko, Dhilon S. Patel, Subramanian K. R. S. Sankaranarayanan, Maria G. Kurnikova, Christopher Lock, Gavin E. Crooks, Michael Levitt, Roger D. Kornberg, Boris Fain
Publikováno v:
Journal of chemical theory and computation. 18(12)
Protein-ligand binding free-energy calculations using molecular dynamics (MD) simulations have emerged as a powerful tool for in silico drug design. Here, we present results obtained with the ARROW force field (FF)─a multipolar polarizable and phys
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7a6647496d656a1bce2d90a505a2fc60
https://pubmed.ncbi.nlm.nih.gov/36459593
https://pubmed.ncbi.nlm.nih.gov/36459593
Publikováno v:
The Journal of Physical Chemistry B. 123:5024-5034
Solution acidity measured by pH is an important environmental factor that affects protein structure. It influences the protonation state of protein residues, which in turn may be coupled to protein conformational changes, unfolding, and ligand bindin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3f07be8b372600b2ad201b6a55fcb03b
https://doi.org/10.1021/acs.jpcb.9b00656
https://doi.org/10.1021/acs.jpcb.9b00656
Publikováno v:
Scientific Reports, Vol 8, Iss 1, Pp 1-13 (2018)
Scientific Reports
Scientific Reports
Calcium is the most abundant metal in the human body that plays vital roles as a cellular electrolyte as well as the smallest and most frequently used signaling molecule. Calcium uptake in epithelial tissues is mediated by tetrameric calcium-selectiv
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fa64e56c088396a5cbbcff6b9b5d5382
http://link.springer.com/article/10.1038/s41598-018-23972-5
http://link.springer.com/article/10.1038/s41598-018-23972-5
Publikováno v:
ACS chemical neuroscience. 10(11)
Noncompetitive inhibitors of AMPA receptors have attracted interest in recent years as antiepileptic drugs. However, their development is hindered by a lack of detailed understanding of the protein-inhibitor interaction mechanisms. Recently, structur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e7cab1923a92ced96e43bc7ec1d4904d
https://pubmed.ncbi.nlm.nih.gov/31596070
https://pubmed.ncbi.nlm.nih.gov/31596070
Autor:
Serzhan Sakipov
The main goal of research presented in this work is to decipher mechanisms of processesin macromolecular biological systems. Several such case studies are presented in this thesis. In biological systems a majority of sub-molecular atomistic mechanism
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7f09445b000d3320738bb1f00d14b23f
Publikováno v:
Biophysical Journal. 118:581a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f77574f799e30a56714b56ff61bf4efa
https://doi.org/10.1016/j.bpj.2019.11.3151
https://doi.org/10.1016/j.bpj.2019.11.3151
Publikováno v:
Biophysical Journal. 116:106a-107a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b6859b71689fbe5ba484a22ea887fafd
https://doi.org/10.1016/j.bpj.2018.11.609
https://doi.org/10.1016/j.bpj.2018.11.609
Publikováno v:
High Energy Chemistry. 48:359-362
Energies of electronically excited states of a number of aromatic azides have been calculated using ab initio quantum-chemical methods. It has been shown that the relative arrangement of the singlet and triplet states of the A′ and A″ types chang
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f55d69ce187892e7f93284b423d15b99
https://doi.org/10.1134/s0018143914060046
https://doi.org/10.1134/s0018143914060046