Výsledky vyhledávání - "Inna Ermilova"

Ionizable lipids penetrate phospholipid bilayers with high phase transition temperatures: perspectives from free energy calculations

Autor: Inna Ermilova, Jan Swenson

Publikováno v: Chemistry and Physics of Lipids. 253:105294

Archive containing 2 newly derived models for lipids in formulations of Pfizer's and Moderna's mRNA-vaccine. Models were derived using SLipids force field concept and, therefore, the models are compatible with that force field.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c6e499bd766e27db03f6540281f999b4
https://doi.org/10.1016/j.chemphyslip.2023.105294

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Effect of encapsulated protein on the dynamics of lipid sponge phase: a neutron spin echo and molecular dynamics simulation study

Autor: Inna Ermilova, Jan Swenson, Michihiro Nagao, Jennifer Gilbert, Tommy Nylander

Publikováno v: Nanoscale. 14:6990-7002

Lipid membranes are highly mobile systems with hierarchical, time and length scale dependent, collective motions including thickness fluctuations, undulations, and topological membrane changes, which play an important role in membrane interactions. I

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a4fcbb0bcf18e54d027db10eb1379b9e
https://doi.org/10.1039/d2nr00882c

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Two statins and cromolyn as possible drugs against the cytotoxicity of Aβ(31–35) and Aβ(25–35) peptides: a comparative study by advanced computer simulation methods

Autor: Fredrik Blomgren, Alexander Rodin, Wojciech Chrobak, Dawid Wojciech Pacut, Jan Swenson, Inna Ermilova

Publikováno v: RSC Advances. 12:13352-13366

In this work, possible effective mechanisms of cromolyn, atorvastatin and lovastatin on the cytotoxicity of Aβ(31-35) and Aβ(25-35) peptides were investigated by classical molecular dynamics and well-tempered metadynamics simulations. The results d

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7b5e3957fdd9790c726d374df4facabc
https://doi.org/10.1039/d2ra01963a

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Atomistic molecular dynamics simulations of tubulin heterodimers explain the motion of a microtubule

Autor: Inna Ermilova, Alexandr Nasedkin, Jan Swenson

Publikováno v: European Biophysics Journal

Microtubules are essential parts of the cytoskeleton that are built by polymerization of tubulin heterodimers into a hollow tube. Regardless that their structures and functions have been comprehensively investigated in a modern soft matter, it is unc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a63fd05aac3fddfee1542c0e5fd340c5
http://europepmc.org/articles/PMC8448678

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Component of Cannabis, Cannabidiol, as a Possible Drug against the Cytotoxicity of Aβ(31–35) and Aβ(25–35) Peptides: An Investigation by Molecular Dynamics and Well-Tempered Metadynamics Simulations

Autor: Wojciech Chrobak, Inna Ermilova, Alexander Rodin, Dawid Wojciech Pacut, Jan Swenson, Fredrik Blomgren

Publikováno v: ACS Chemical Neuroscience

In this work cannabidiol (CBD) was investigated as a possible drug against the cytotoxicity of Aβ(31-35) and Aβ(25-35) peptides with the help of atomistic molecular dynamics (MD) and well-tempered metadynamics simulations. Four interrelated mechani

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d0320abc3f079209af1d2e79026bb8f8
http://europepmc.org/articles/PMC8023578

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Two statins and cromolyn as possible drugs against the cytotoxicity of Aß(31-35) and Aß(25-35) peptides: a comparative study by advanced computer simulations methods

Autor: Inna Ermilova, Fredrik Blomgren, Dawid Wojciech Pacut, Wojciech Chrobak, Alexander Rodin, Jan Swenson

Files with parameters for molecular dynamics simulations of 3 drugs: cromolyn, atorvastatin, lovastatin. Files are suitable for GROMACS software. There are pdb-structures as well.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______2659::c54ae3193e2adee9a10e1069dbd1d819
https://zenodo.org/record/6517387

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DOPC versus DOPE as a helper lipid for gene-therapies: molecular dynamics simulations with DLin-MC3-DMA

Autor: Jan Swenson, Inna Ermilova

Publikováno v: Physical Chemistry Chemical Physics. 22:28256-28268

Ionizable lipids are important compounds of modern therapeutic lipid nano-particles (LNPs). One of the most promising ionizable lipids (or amine lipids) is DLin-MC3-DMA. Depending on their pharmaceutical application these LNPs can also contain variou

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::40a62bac6d4858bbe82c70753df2410a
https://doi.org/10.1039/d0cp05111j

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Component of Cannabis, Cannabidiol, as a Possible Drug against the Cytotoxicity of Aβ(31-35) and Aβ(25-35) Peptides: An Investigation by Molecular Dynamics and Well-Tempered Metadynamics Simulations

Autor: Inna Ermilova, Wojciech Chrobak, Fredrik Blomgren, Alexander Rodin, Dawid Wojciech Pacut

A GAFF model as well as pdb-file can be found in the archive. The model is in itp-format and therefore can be used in GROMACS software

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______2659::d177b591500740e3b4b8ba11a2043a3b
https://zenodo.org/record/6518006

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DOPC

Autor: Inna, Ermilova, Jan, Swenson

Publikováno v: Physical chemistry chemical physics : PCCP. 22(48)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::45e7e98b8e916d8d7f9bae55b962fc25
https://pubmed.ncbi.nlm.nih.gov/33295352

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