Molecular insight into the Mullins effect: irreversible disentanglement of polymer chains revealed by molecular dynamics simulations

Chi Ma; Tuo Ji; Christopher G. Robertson; R. Rajeshbabu; Jiahua Zhu; Yalin Dong

doi:10.1039/c7cp01142c

Molecular insight into the Mullins effect: irreversible disentanglement of polymer chains revealed by molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/c7cp01142c ◽

2017 ◽

Vol 19 (29) ◽

pp. 19468-19477 ◽

Cited By ~ 11

Author(s):

Chi Ma ◽

Tuo Ji ◽

Christopher G. Robertson ◽

R. Rajeshbabu ◽

Jiahua Zhu ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Molecular Model ◽

Polymer Chains ◽

Mullins Effect ◽

Key Characteristics ◽

Dynamics Simulations ◽

First Time ◽

Insight Into

For the first time, the key characteristics associated with the Mullins effect are captured by a molecular model.

Download Full-text

Faculty Opinions recommendation of Hydration interaction between phospholipid membranes: insight into different measurement ensembles from atomistic molecular dynamics simulations.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.718205837.793488403 ◽

2013 ◽

Author(s):

Nathan Baker ◽

Jaehun Chun

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Phospholipid Membranes ◽

Dynamics Simulations ◽

Insight Into

Download Full-text

Insight into the origin of SARS-CoV-2 through structural analysis of receptor recognition: a molecular simulation study

RSC Advances ◽

10.1039/d1ra00127b ◽

2021 ◽

Vol 11 (15) ◽

pp. 8718-8729

Author(s):

Jixue Sun ◽

Meijiang Liu ◽

Na Yang

Keyword(s):

Molecular Dynamics ◽

Structural Analysis ◽

Molecular Dynamics Simulations ◽

Molecular Simulation ◽

Simulation Study ◽

Receptor Recognition ◽

Dynamics Simulations ◽

Insight Into

The origin of SARS-CoV-2 through structural analysis of receptor recognition was investigated by molecular dynamics simulations.

Download Full-text

Molecular Insight into Cu2+-Induced Conformational Transitions of Amyloid β-Protein from Fast Kinetic Analysis and Molecular Dynamics Simulations

ACS Chemical Neuroscience ◽

10.1021/acschemneuro.0c00502 ◽

2021 ◽

Author(s):

Shaoying Xu ◽

Wenjuan Wang ◽

Xiaoyan Dong ◽

Yan Sun

Keyword(s):

Molecular Dynamics ◽

Kinetic Analysis ◽

Molecular Dynamics Simulations ◽

Amyloid Β ◽

Conformational Transitions ◽

Amyloid Β Protein ◽

Β Protein ◽

Fast Kinetic ◽

Dynamics Simulations ◽

Insight Into

Download Full-text

Structural insight into epothilones antitumor activity based on the conformational preferences and tubulin binding modes of epothilones A and B obtained from molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2014.911702 ◽

2014 ◽

Vol 33 (4) ◽

pp. 789-803 ◽

Cited By ~ 5

Author(s):

Verónica A. Jiménez ◽

Joel B. Alderete ◽

Karen R. Navarrete

Keyword(s):

Molecular Dynamics ◽

Antitumor Activity ◽

Molecular Dynamics Simulations ◽

Binding Modes ◽

Conformational Preferences ◽

Tubulin Binding ◽

Structural Insight ◽

Dynamics Simulations ◽

Insight Into

Download Full-text

Insight into the stabilization of A-DNA by specific ion association: spontaneous B-DNA to A-DNA transitions observed in molecular dynamics simulations of d[ACCCGCGGGT]2 in the presence of hexaamminecobalt(III)

Structure ◽

10.1016/s0969-2126(97)00282-7 ◽

1997 ◽

Vol 5 (10) ◽

pp. 1297-1311 ◽

Cited By ~ 78

Author(s):

Thomas E Cheatham ◽

Peter A Kollman

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Ion Association ◽

Dynamics Simulations ◽

Insight Into

Download Full-text

Atomistic Simulation of Volumetric Properties of Epoxy Networks: Effect of Monomer Length

Soft Matter ◽

10.1039/d1sm01128f ◽

2021 ◽

Author(s):

Ketan S. Khare ◽

Cameron F Abrams

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Atomistic Simulation ◽

Volumetric Properties ◽

Epoxy Networks ◽

Design Requirements ◽

Dynamics Simulations ◽

Insight Into

Properties of epoxy thermosets can be varied broadly to suit design requirements by altering the chemistry of the component agents. Atomistically-detailed molecular dynamics simulations are well-suited for molecular insight into...

Download Full-text

Molecular dynamics simulations of the adsorption of polymer chains on graphyne and its family

Physica B Condensed Matter ◽

10.1016/j.physb.2014.08.017 ◽

2015 ◽

Vol 456 ◽

pp. 41-49 ◽

Cited By ~ 11

Author(s):

S. Mehran ◽

S. Rouhi ◽

K. Salmalian

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Polymer Chains ◽

Dynamics Simulations

Download Full-text

Insight into the interaction mechanism of human SGLT2 with its inhibitors: 3D-QSAR studies, homology modeling, and molecular docking and molecular dynamics simulations

Journal of Molecular Modeling ◽

10.1007/s00894-018-3582-2 ◽

2018 ◽

Vol 24 (4) ◽

Cited By ~ 2

Author(s):

Lili Dong ◽

Ruirui Feng ◽

Jiawei Bi ◽

Shengqiang Shen ◽

Huizhe Lu ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Homology Modeling ◽

Molecular Dynamics Simulations ◽

Interaction Mechanism ◽

3D Qsar ◽

Qsar Studies ◽

Dynamics Simulations ◽

Insight Into

Download Full-text

Absorption of Mechanical Energy via Formation of Ice Nanotubes in Zeolite

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01482j ◽

2021 ◽

Author(s):

Kenji Mochizuki

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Heterogeneous System ◽

Mechanical Energy ◽

Bulk Water ◽

Pure Silica ◽

Dynamics Simulations ◽

First Time

Abstract Molecular dynamics simulations are carried out for a heterogeneous system composed of bulk water and pure-silica zeolites of the AFI type. Our simulations show, for the first time, the...

Download Full-text