A review of advancements in coarse-grained molecular dynamics simulations

SY Joshi, SA Deshmukh - Molecular Simulation, 2021 - Taylor & Francis
Over the last few years, coarse-grained molecular dynamics has emerged as a way to model
large and complex systems in an efficient and inexpensive manner due to its lowered …

Data-driven methods for accelerating polymer design

TK Patra - ACS Polymers Au, 2021 - ACS Publications
Optimal design of polymers is a challenging task due to their enormous chemical and
configurational space. Recent advances in computations, machine learning, and increasing …

Chemically specific coarse‐graining of polymers: methods and prospects

S Dhamankar, MA Webb - Journal of Polymer Science, 2021 - Wiley Online Library
Coarse‐grained (CG) modeling is an invaluable tool for the study of polymers and other soft
matter systems due to the span of spatiotemporal scales that typify their physics and …

Materials design of highly branched bottlebrush polymers at the intersection of modeling, synthesis, processing, and characterization

T Pan, S Dutta, Y Kamble, BB Patel… - Chemistry of …, 2022 - ACS Publications
Highly branched “bottlebrush” polymers are a class of macromolecules characterized by
side chains that are densely grafted from a backbone that is typically linear. Their unique …

ABC triblock bottlebrush copolymer-based injectable hydrogels: design, synthesis, and application to expanding the therapeutic index of cancer …

F Vohidov, LE Milling, Q Chen, W Zhang… - Chemical …, 2020 - pubs.rsc.org
Bottlebrush copolymers are a versatile class of macromolecular architectures with broad
applications in the fields of drug delivery, self-assembly, and polymer networks. Here, the …

Phase Behavior and Conformational Asymmetry near the Comb-to-Bottlebrush Transition in Linear-Brush Block Copolymers

RJ Sánchez-Leija, JA Mysona, JJ de Pablo… - …, 2024 - ACS Publications
This study explores how conformational asymmetry influences the bulk phase behavior of
linear-brush block copolymers. We synthesized 60 diblock copolymers composed of poly …

A review of computational studies of bottlebrush polymers

E Mohammadi, SY Joshi, SA Deshmukh - Computational Materials Science, 2021 - Elsevier
Bottlebrush polymers (BBPs) are a class of grafted polymers, which have attracted much
attention due to their wide range of novel applications. The properties of these grafted …

Engineering of molecular geometry in bottlebrush polymers

DJ Walsh, S Dutta, CE Sing, D Guironnet - Macromolecules, 2019 - ACS Publications
Bottlebrush polymers are large cylindrical macromolecules, where a molecular “width”
emerges from a large number of side chains densely attached to a central backbone. The …

Surface topography of polyethylene glycol shell nanoparticles formed from bottlebrush block copolymers controls interactions with proteins and cells

J Grundler, K Shin, HW Suh, M Zhong, WM Saltzman - ACS nano, 2021 - ACS Publications
Although poly (ethylene glycol)(PEG) is commonly used in nanoparticle design, the impact
of surface topography on nanoparticle performance in biomedical applications has received …

Amphiphilic bottlebrush block copolymers: Analysis of aqueous self-assembly by small-angle neutron scattering and surface tension measurements

M Alaboalirat, L Qi, KJ Arrington, S Qian… - …, 2018 - ACS Publications
A systematic series of 16 amphiphilic bottlebrush block copolymers (BCPs) containing
polystyrene and poly (N-acryloylmorpholine)(PACMO) side chains were prepared by a …