scholarly journals Impact of Charged Surfaces on the Structure and Dynamics of Polymer Electrolytes: Insights from Atomistic Simulations

2021 ◽  
Author(s):  
Andreas Thum ◽  
Diddo Diddens ◽  
Andreas Heuer
Keyword(s):  
Polymer Electrolytes ◽  
Atomistic Simulations ◽  
Structure And Dynamics ◽  
Charged Surfaces

Structure and Dynamics in Self-Healing Polymer Electrolytes Based on PVDF-HFP for Battery Applications

2021 ◽  
Vol MA2021-02 (3) ◽  
pp. 270-270
Author(s):  
Sahana Bhattacharyya ◽  
Mounesha G Garaga ◽  
Domenec Paterno ◽  
Tawhid Pranto ◽  
Sophia Suarez ◽  
...  
Keyword(s):  
Polymer Electrolytes ◽  
Self Healing ◽  
Structure And Dynamics

Micromechanics and Microdynamics Via Atomistic Simulations

1988 ◽  
Vol 140 ◽  
Author(s):  
Uzi Landman ◽  
W. D. Luedtke ◽  
M. W. Ribarsky
Keyword(s):  
Microscopic Level ◽  
Atomistic Simulations ◽  
Dynamical Response ◽  
Natural Phenomena ◽  
Force Microscopy ◽  
Structure And Dynamics ◽  
External Perturbations ◽  
Atomic Force ◽  
Basic Understanding ◽  
Dynamics Simulations

AbstractBasic understanding of the structure and dynamics of materials and their response to external perturbations requires knowledge on the microscopic level, of the underlying energetics and atomic dynamics, whose consequences we observe and measure. Coupled with the above is the everlasting quest to observe and understand natural phenomena on refined microscopic scales, which provides the impetus for the development of experimental and theoretical techniques for the interrogation of materials with refined spatial and temporal resolution. In this paper we review the development of molecular dynamics simulations for studies of the energetics and dynamical response of materials to external mechanical perturbations. Applications to investigations of solid and liquid interfacial systems under stress and to studies of the consequences of tip-substrate interactions in atomic force microscopy are demonstrated.

scholarly journals A perspective on the molecular simulation of DNA from structural and functional aspects

2021 ◽  
Author(s):  
Manas Mondal ◽  
Lijiang Yang ◽  
Zhicheng Cai ◽  
Piya Patra ◽  
Yi Qin Gao
Keyword(s):  
Gene Regulation ◽  
Environmental Factors ◽  
Protein Binding ◽  
Structural Organization ◽  
Atomistic Simulations ◽  
Dna Interactions ◽  
Structure And Dynamics ◽  
Functional Aspects ◽  
Protein Dna Interactions ◽  
Base Modifications

An overview of atomistic simulations on the effect of sequences, base modifications, environmental factors and protein binding on DNA’s hierarchical structure and dynamics in the context of protein–DNA interactions, gene regulation and structural organization of chromatin.

scholarly journals Long Time-Scale Atomistic Simulations of the Structure and Dynamics of Transcription Factor-DNA Recognition

2019 ◽  
Vol 123 (17) ◽  
pp. 3576-3590 ◽  
Author(s):  
Qinghua Liao ◽  
Malin Lüking ◽  
Dennis M. Krüger ◽  
Sebastian Deindl ◽  
Johan Elf ◽  
...  
Keyword(s):  
Transcription Factor ◽  
Time Scale ◽  
Dna Recognition ◽  
Atomistic Simulations ◽  
Structure And Dynamics ◽  
Long Time
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