Zobrazeno 1 - 10
of 37
pro vyhledávání: '"N V, Lukasheva"'
Autor:
N. V. Lukasheva, Sergey V. Lyulin, Artyom D. Glova, D. A. Tolmachev, Michael A. Smirnov, Maria P. Sokolova, Pavel Geydt
Publikováno v:
Polymer Science, Series C. 63:256-271
Publications showing the prospects of combining computer simulation with atomic force microscopy in the study of polymer biological objects and materials for various purposes are analyzed. The problems that arise when these methods are used together
Autor:
D. A. Tolmachev, Anastasya V. Klaving, Igor Kasatkin, Nikolay N. Smirnov, Michael A. Smirnov, Natalya V. Bobrova, Vitaly K. Vorobiov, N. V. Lukasheva, Maria P. Sokolova, Alexander V. Yakimansky
Publikováno v:
Cellulose. 27:4305-4317
An environment-friendly method for obtaining cellulose nanocrystals (CNC) using deep eutectic solvents (DES) was developed. Formation of highly crystalline CNC with average particle dimensions 20 × 100 × 700 nm was confirmed with SEM and AFM. Molec
Publikováno v:
Journal of Chemical Theory and Computation. 16:677-687
Overbinding of ions is a common and well-known problem in classical molecular dynamics simulations. One of its main causes is the absence of electronic polarizability in the force fields. The current approaches for minimizing overbinding typically ei
We used atomistic molecular dynamics (MD) simulations to study polyelectrolyte brushes based on anionic α-L-glutamic acid and α-L-aspartic acid grafted on cellulose in the presence of divalent CaCl2 salt at different concentrations. The motivation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2d22625578f68e0320dab3ff5845d0dc
https://doi.org/10.20944/preprints202105.0293.v1
https://doi.org/10.20944/preprints202105.0293.v1
Publikováno v:
Physical Chemistry Chemical Physics. 21:1067-1077
Cellulose can be phosphorylated to produce organic matrices with highly adsorptive properties for, e.g., biocompatible materials for biomedical applications. We focus on the effects of phosphorylation of surfaces of crystalline nanocellulose and, in
Publikováno v:
Journal of chemical theory and computation. 16(1)
Overbinding of ions is a common and well-known problem in classical molecular dynamics simulations. One of its main causes is the absence of electronic polarizability in the force fields. The current approaches for minimizing overbinding typically ei
Publikováno v:
Polymers
Chemistry Publications
Polymers, Vol 13, Iss 1789, p 1789 (2021)
Volume 13
Issue 11
Chemistry Publications
Polymers, Vol 13, Iss 1789, p 1789 (2021)
Volume 13
Issue 11
We used atomistic molecular dynamics (MD) simulations to study polyelectrolyte brushes based on anionic α,L-glutamic acid and α,L-aspartic acid grafted on cellulose in the presence of divalent CaCl2 salt at different concentrations. The motivation
Publikováno v:
Soft Matter. 13:474-485
Specific intermolecular interactions, in particular H-bonding, have a strong influence on the structural, thermal and relaxation characteristics of polymers. We report here the results of molecular dynamics simulations of Nylon 6 which provides an ex
Autor:
N. V. Lukasheva, Artem D Glova, Dmitrii A Tolmachev, Jose Maria Kenny, Victor M. Nazarychev, Stanislav G. Falkovich, Anna A. Mercurieva, Sergey V. Lyulin, Daria A Mezhenskaia, Sergey V. Larin
Publikováno v:
Polymer International. 65:892-898
Autor:
D. A. Tolmachev, N. V. Lukasheva
Publikováno v:
Langmuir. 32:125-134
Molecular dynamics (MD) simulation of a nanofibril of native bacterial cellulose (BC) in solutions of mineral ions is presented. The supersaturated calcium-phosphate (CP) solution with the ionic composition of hydroxyapatite and CaCl2 solutions with