Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Maksym Druchok"'
Publikováno v:
AIP Advances, Vol 6, Iss 6, Pp 065214-065214-15 (2016)
Counter-ion binding and mobility in aqueous solutions of partially hydrophobic ionene oligoions is studied here by a combination of all-atomic molecular dynamics (MD) simulations and NMR (19F and 81Br nuclei) measurements. We present results for 12,
Externí odkaz:
https://doaj.org/article/abfb3697a37b4fad824a315340df5032
Autor:
Maksym Druchok, Volodymyr Krasnov, Taras Krokhmalskii, Tatiana Cardoso e Bufalo, Sergio Martins de Souza, Onofre Rojas, Oleg Derzhko
Recently, X.Ma et al. [Phys. Rev. Lett. 118, 027402 (2017)] have suggested that water molecules encapsulated in (6,5) single-wall carbon nanotube experience a temperature-induced quasiphase transition around 150 K interpreted as changes in the water
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8e50c878939a4cce6b63445bffe1e73e
Publikováno v:
Journal of computational chemistryREFERENCES. 43(10)
Drug discovery pipelines typically involve high-throughput screening of large amounts of compounds in a search of potential drugs candidates. As a chemical space of small organic molecules is huge, a "navigation" over it urges for fast and lightweigh
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2c6be31322dc9de52153dae5d560b158
https://pubmed.ncbi.nlm.nih.gov/35201629
https://pubmed.ncbi.nlm.nih.gov/35201629
Publikováno v:
Journal of computational chemistryREFERENCES. 42(11)
Efficient design and screening of the novel molecules is a major challenge in drug and material design. This paper focuses on a multi-stage pipeline, in which several deep neural network models are combined to map discrete molecular representations i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9e416f88e80007edffbb287cb98c3fb6
https://pubmed.ncbi.nlm.nih.gov/33583075
https://pubmed.ncbi.nlm.nih.gov/33583075
Publikováno v:
VRST
We present Molecular MR Multiplayer – an interactive, collaborative solution for material design on the edge devices on flat screens and in Mixed Reality (MR) [3]. The application provides a concept of emerging gaming-like remote collaboration expe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::49dc71d334dc8b1191c49004ba40f603
https://doi.org/10.1145/3385956.3422098
https://doi.org/10.1145/3385956.3422098
Publikováno v:
Computational Biology and Chemistry. 93:107529
This study unites six popular machine learning approaches to enhance the prediction of a molecular binding affinity between receptors (large protein molecules) and ligands (small organic molecules). Here we examine a scheme where affinity of ligands
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c045e5926d16a98e67b07438c6e31513
https://doi.org/10.1016/j.compbiolchem.2021.107529
https://doi.org/10.1016/j.compbiolchem.2021.107529
Efficient design and screening of the novel molecules is a major challenge in drug and material design. This report focuses on a multi-stage pipeline in which several deep neural network (DNN) models are combined to map discrete molecular representat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e30586191efc35f86fc1b35c9071f7c8
https://doi.org/10.26434/chemrxiv.9941858.v1
https://doi.org/10.26434/chemrxiv.9941858.v1
Autor:
Miha Lukšič, Maksym Druchok
Publikováno v:
Journal of Molecular Liquids. 291:111287
Molecular dynamics simulations of pristine and carboxylated (6,6) carbon nanotubes (CNTs) immersed in water-chloroform, water-formaldehyde and water-nitromethane mixtures were performed at ambient conditions. The selected co-solvents differed in thei
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f193b82bf80f8756f5ff8c94f2b3b6a1
https://doi.org/10.1016/j.molliq.2019.111287
https://doi.org/10.1016/j.molliq.2019.111287
Autor:
Maksym Druchok, Myroslav Holovko
Publikováno v:
Zeitschrift für Naturforschung A. 68:112-122
This study is intended to elucidate the role of pressure on the hydration behaviour of ions in aqueous solutions. Molecular dynamics simulations were performed for systems modelling CsF, CsCl, CsBr, and CsI aqueous solutions under ‘normal’ (105 P
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f785f2d41f699fe15d6659a732e66a23
https://doi.org/10.5560/zna.2012-0093
https://doi.org/10.5560/zna.2012-0093
Autor:
Vojko Vlachy, Maksym Druchok
Publikováno v:
Pure and Applied Chemistry. 82:1943-1955
An explicit water molecular dynamics (MD) simulation is presented of a solution modeling aliphatic 6,6-ionene oligocations mixed with low-molecular-weight electrolytes. In all cases, the co-ions were sodium cations and the counterions were fluoride,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4fe7d304ec681142bad7a1896e9b2dc4
https://doi.org/10.1351/pac-con-09-10-41
https://doi.org/10.1351/pac-con-09-10-41