Rouse mode analysis of chain relaxation in polymer nanocomposites

Polymer Composites ◽

Polymer Nanocomposites ◽

Large Scale ◽

Mode Analysis ◽

Large-scale molecular dynamics simulations are used to study the internal relaxations of chains in nanoparticle (NP)/polymer composites.

Large-Scale Membrane Permeability Prediction of Cyclic Peptides Crossing a Lipid Bilayer Based on Enhanced Sampling Molecular Dynamics Simulations

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.1c00380 ◽

2021 ◽

Author(s):

Masatake Sugita ◽

Satoshi Sugiyama ◽

Takuya Fujie ◽

Yasushi Yoshikawa ◽

Keisuke Yanagisawa ◽

...

Keyword(s):

Molecular Dynamics ◽

Membrane Permeability ◽

Lipid Bilayer ◽

Cyclic Peptides ◽

Large Scale ◽

Enhanced Sampling ◽

Permeability Prediction ◽

Mechanistic Insights from Molecular Dynamics Simulations of Large-Scale Conformational Transitions in the INDY Transport Cycle

Biophysical Journal ◽

10.1016/j.bpj.2020.11.153 ◽

2021 ◽

Vol 120 (3) ◽

pp. 3a-4a

Author(s):

Noah Trebesch ◽

David B. Sauer ◽

Da-Neng Wang ◽

Emad Tajkhorshid

Keyword(s):

Molecular Dynamics ◽

Large Scale ◽

Conformational Transitions ◽

Transport Cycle ◽

Large-scale molecular dynamics simulations of TiN/TiN(001) epitaxial film growth

Journal of Vacuum Science & Technology A Vacuum Surfaces and Films ◽

10.1116/1.4953404 ◽

2016 ◽

Vol 34 (4) ◽

pp. 041509 ◽

Cited By ~ 19

Author(s):

Daniel Edström ◽

Davide G. Sangiovanni ◽

Lars Hultman ◽

Ivan Petrov ◽

J. E. Greene ◽

...

Keyword(s):

Molecular Dynamics ◽

Large Scale ◽

Epitaxial Film ◽

Film Growth ◽

Dynamics Simulations ◽

Epitaxial Film Growth

Nanoscale Transport Phenomena in PEM of PEFC by Large Scale Molecular Dynamics Simulations

ECS Transactions ◽

10.1149/05002.0859ecst ◽

2013 ◽

Vol 50 (2) ◽

pp. 859-868 ◽

Cited By ~ 2

Author(s):

T. Tokumasu

Keyword(s):

Molecular Dynamics ◽

Large Scale ◽

Transport Phenomena ◽

Nanoscale Transport ◽

Physical Origin of Distinct Mechanical Properties of Polymer Tethered Graphene Nanosheets Reinforced Polymer Nanocomposites Revealed by Nonequilibrium Molecular Dynamics Simulations

Macromolecular Theory and Simulations ◽

10.1002/mats.202100044 ◽

2021 ◽

pp. 2100044

Author(s):

Xu Zhang ◽

Jialiang Chen ◽

Tianxi Liu

Keyword(s):

Mechanical Properties ◽

Molecular Dynamics ◽

Polymer Nanocomposites ◽

Graphene Nanosheets ◽

Nonequilibrium Molecular Dynamics ◽

Physical Origin ◽

Reinforced Polymer ◽

Exploring the mechanical properties of two-dimensional carbon-nitride polymer nanocomposites by molecular dynamics simulations

Composite Structures ◽

10.1016/j.compstruct.2021.115004 ◽

2021 ◽

pp. 115004

Author(s):

Qinghua Zhang ◽

Bohayra Mortazavi ◽

Xiaoying Zhuang ◽

Fadi Aldakheel

Keyword(s):

Mechanical Properties ◽

Molecular Dynamics ◽

Polymer Nanocomposites ◽

Carbon Nitride ◽

Two Dimensional ◽

Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis

Future Medicinal Chemistry ◽

10.4155/fmc.15.150 ◽

2015 ◽

Vol 7 (17) ◽

pp. 2317-2331 ◽

Cited By ~ 12

Author(s):

Gautier Moroy ◽

Olivier Sperandio ◽

Shakti Rielland ◽

Saurabh Khemka ◽

Karen Druart ◽

...

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Normal Mode ◽

Normal Mode Analysis ◽

Mode Analysis ◽

Conformational Ensemble ◽

Bimodal Grain-Size Scaling of Thermal Transport in Polycrystalline Graphene from Large-Scale Molecular Dynamics Simulations

Nano Letters ◽

10.1021/acs.nanolett.7b01742 ◽

2017 ◽

Vol 17 (10) ◽

pp. 5919-5924 ◽

Cited By ~ 11

Author(s):

Zheyong Fan ◽

Petri Hirvonen ◽

Luiz Felipe C. Pereira ◽

Mikko M. Ervasti ◽

Ken R. Elder ◽

...

Keyword(s):

Molecular Dynamics ◽

Grain Size ◽

Thermal Transport ◽

Large Scale ◽

Size Scaling ◽

Dynamics Simulations ◽

Bimodal Grain Size

Large-scale molecular-dynamics simulations of martensitic nucleation and shape-memory effects in transition metal alloys

Phase Transitions ◽

10.1080/01411599808209282 ◽

1998 ◽

Vol 65 (1-4) ◽

pp. 79-108 ◽

Cited By ~ 10

Author(s):

P. Entel ◽

K. Kadau ◽

R. Meyer ◽

H. C. Herper ◽

M. Schröter ◽

...

Keyword(s):

Molecular Dynamics ◽

Transition Metal ◽

Shape Memory ◽

Large Scale ◽

Metal Alloys ◽

Transition Metal Alloys ◽

Shape Memory Effects ◽

Dynamics Simulations ◽

Martensitic Nucleation

Large-scale molecular dynamics simulations of nanomachining

Advanced Machining Processes ◽

10.1201/b21863-6 ◽

2017 ◽

pp. 141-177 ◽

Cited By ~ 3

Author(s):

Stefan J. Eder ◽

Ulrike Cihak-Bayr ◽

Davide Bianchi

Keyword(s):

Molecular Dynamics ◽

Large Scale ◽