Molecular dynamics: new frontier in personalized medicine

P Sneha, CGP Doss - Advances in protein chemistry and structural biology, 2016 - Elsevier
The field of drug discovery has witnessed infinite development over the last decade with the
demand for discovery of novel efficient lead compounds. Although the development of novel …

Modeling of polymer structure and conformations in polymer nanocomposites from atomistic to mesoscale: A Review

A Karatrantos, N Clarke, M Kröger - Polymer reviews, 2016 - Taylor & Francis
Over the past two decades polymer nanocomposites have received tremendous interest
from industry and academia due to their advanced properties comparative to polymer …

Development of sustainable pH-responsive adsorptive modified mangrove-based polylactic acid ultrafiltration membrane for the removal of heavy metals from …

F Khamis, HM Hegab, F Banat, HA Arafat… - Chemical Engineering …, 2023 - Elsevier
A novel green pH-responsive adsorptive membrane was prepared by incorporating amino-
activated carbon (AC) modified mangrove particles (MAC) into polylactic acid (PLA) …

[HTML][HTML] Rheological behavior of polymer/carbon nanotube composites: An overview

R Arrigo, G Malucelli - Materials, 2020 - mdpi.com
This paper reviews the current achievements regarding the rheological behavior of polymer-
based nanocomposites containing carbon nanotubes (CNTs). These systems have been the …

Dynamics of nanoparticles in polydisperse polymer networks: From free diffusion to hop**

V Sorichetti, V Hugouvieux, W Kob - Macromolecules, 2021 - ACS Publications
Using molecular dynamics simulations, we study the static and dynamic properties of
spherical nanoparticles (NPs) embedded in a disordered and polydisperse polymer …

Molecular simulation of covalent adaptable networks and vitrimers: A review

AV Karatrantos, O Couture, C Hesse, DF Schmidt - Polymers, 2024 - mdpi.com
Covalent adaptable networks and vitrimers are novel polymers with dynamic reversible
bond exchange reactions for crosslinks, enabling them to modulate their properties between …

An efficient mode-of-deformation dependent rate-type constitutive relation for multi-modal cyclic loading of elastomers

K Srikanth, P Sreejith, K Arvind, K Kannan… - International Journal of …, 2023 - Elsevier
We develop a 3D nonlinear viscoelastic model for filled elastomeric solids that exhibit good
predictive capabilities across multiple deformation modes and strain rates using at most 11 …

Structure and dynamics of a polymer–nanoparticle composite: Effect of nanoparticle size and volume fraction

V Sorichetti, V Hugouvieux, W Kob - Macromolecules, 2018 - ACS Publications
We use molecular dynamics simulations to study a semidilute, unentangled polymer solution
containing well-dispersed, weakly attractive nanoparticles (NP) of size (σ N) smaller than the …

Mechanism of mechanical reinforcement for weakly attractive nanocomposites in glassy and rubbery states

W Cui, W You, W Yu - Macromolecules, 2021 - ACS Publications
Polymer nanocomposites (PNCs) have been widely investigated due to their significant
performance in mechanical reinforcement, but the mechanism of mechanical reinforcement …

Effect of surface properties and polymer chain length on polymer adsorption in solution

EY Lin, AL Frischknecht, KI Winey… - The Journal of Chemical …, 2021 - pubs.aip.org
In polymer nanoparticle composites (PNCs) with attractive interactions between
nanoparticles (NPs) and polymers, a bound layer of the polymer forms on the NP surface …