[HTML][HTML] Rational design of liposomal drug delivery systems, a review: Combined experimental and computational studies of lipid membranes, liposomes and their …

A Bunker, A Magarkar, T Viitala - Biochimica et Biophysica Acta (BBA) …, 2016‏ - Elsevier
Combined experimental and computational studies of lipid membranes and liposomes, with
the aim to attain mechanistic understanding, result in a synergy that makes possible the …

Strategies for enhancing ionic conductivity and energy density of gel polymer electrolytes for next-generation flexible energy storage devices

S Chen, Y Chen, X Mu, P Wang, L Miao… - Sustainable Materials …, 2023‏ - Elsevier
In energy storage devices, gel polymer electrolytes (GPE) are favorable choices of
electrolytes due to the absence of leakage, interchangeability with separators and increased …

Molecular dynamics simulation of thermal energy transport in polydimethylsiloxane

T Luo, K Esfarjani, J Shiomi, A Henry… - Journal of applied …, 2011‏ - pubs.aip.org
Heat transfer across thermal interface materials is a critical issue for microelectronics
thermal management. Polydimethylsiloxane (PDMS), one of the most important components …

Self-assembly of lysine-based dendritic surfactants modeled by the self-consistent field approach

OV Shavykin, FAM Leermakers, IM Neelov… - Langmuir, 2018‏ - ACS Publications
Implementing a united atom model, we apply self-consistent field theory to study structure
and thermodynamic properties of spherical micelles composed of surfactants that combine …

Effect of an asymmetry of branching on structural characteristics of dendrimers revealed by Brownian dynamics simulations

OV Shavykin, IV Mikhailov, AA Darinskii, IM Neelov… - Polymer, 2018‏ - Elsevier
Dendrimers in dilute solution with asymmetry of branching were simulated by the Brownian
dynamics method. In this simulation a coarse-grained dendrimer model and athermal …

Lysine dendrigraft nanocontainers. influence of topology on their size and internal structure

B Okrugin, M Ilyash, D Markelov, I Neelov - Pharmaceutics, 2018‏ - mdpi.com
Poly-l-ysine dendrigrafts are promising systems for biomedical applications due to their
biodegradability, biocompatibility, and similarity to dendrimers. There are many papers …

Modeling analysis of ionic solvation structure in concentrated poly (ethylene carbonate) electrolytes

W Tan, Y Tominaga - Electrochimica Acta, 2023‏ - Elsevier
Although the performance of all-solid-state batteries has improved greatly in the last few
decades, the lack of understanding of their working mechanism is still a hindrance in many …

Estimation of the ion conductivity of a PEO-based polyelectrolyte system by molecular modeling

J Ennari, I Neelov, F Sundholm - Polymer, 2001‏ - Elsevier
Atomistic molecular modeling has been used to construct amorphous 35.0 wt% water-
containing polymer electrolyte materials consisting of two polymers: poly (ethylene …

[HTML][HTML] Comparison of Structure and Local Dynamics of Two Peptide Dendrimers with the Same Backbone but with Different Side Groups in Their Spacers

SE Mikhtaniuk, VV Bezrodnyi, OV Shavykin, IM Neelov… - Polymers, 2020‏ - mdpi.com
In this paper, we perform computer simulation of two lysine-based dendrimers with Lys-2Lys
and Lys-2Gly repeating units. These dendrimers were recently studied experimentally by …

A study of influence factors to improve the heat transfer of pure-polydimethylsiloxane (PDMS): A molecular dynamics study

Y Du, S Liu, S Yuan, H Zhang, S Yuan - Colloids and Surfaces A …, 2021‏ - Elsevier
Molecular dynamics simulation were performed to study the influence factors on the heat
transfer of polydimethylsiloxane (PDMS), a kind of thermal interface materials (TIMs). The …