Direct STM Elucidation of the Effects of Atomic-Level Structure on Pt(111) Electrodes for Dissolved CO Oxidation

We studied the atomic-level structure of a model Mg-MgH2 interface by means of the Car-Parrinello molecular dynamics method (CPMD). The interface was characterized in terms of total energy calculations, and an estimate of the work of adhesion was given, in good agreement with experimental results on similar systems. Furthermore, the interface was studied in a range of temperatures of interest for the desorption of hydrogen. We determined the diffusivity of atomic hydrogen as a function of the temperature, and give an estimate of the desorption temperature.

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The effect of enthalpy of mixing on the atomic level structure and plasticity of amorphous alloys: A molecular dynamics simulation study in a binary model system

Intermetallics ◽

10.1016/j.intermet.2017.09.006 ◽

2018 ◽

Vol 92 ◽

pp. 25-35 ◽

Cited By ~ 3

Author(s):

Y.S. Yun ◽

B.J. Kim ◽

J.H. Na ◽

H.-S. Nam ◽

P.-R. Cha ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Amorphous Alloys ◽

Level Structure ◽

Enthalpy Of Mixing ◽

Model System ◽

Atomic Level ◽

Dynamics Simulation ◽

Binary Model

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Exploring the influence of atomic level structure, porosity, and stability of bismuth(iii) coordination polymers on electrocatalytic CO2 reduction

Journal of Materials Chemistry A ◽

10.1039/d1ta06564e ◽

2021 ◽

Author(s):

Sara Frank ◽

Erik Svensson Grape ◽

Espen Drath Bøjesen ◽

Rasmus Larsen ◽

Paolo Lamagni ◽

...

Keyword(s):

Coordination Polymers ◽

Chemical Stability ◽

Level Structure ◽

Co2 Reduction ◽

Atomic Level

The study maps out the dependence of porosity, bismuth-to-carbon ratio and chemical stability of bismuth-based MOFs on electrocatalytic CO2 reduction.

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A Benchmark of Structural Variant Analysis Tools for Next Generation Sequencing Data

International Journal of Systems Biology and Biomedical Technologies ◽

10.4018/ijsbbt.2013100106 ◽

2013 ◽

Vol 2 (4) ◽

pp. 86-98

Author(s):

Chatzinikolaou Panagiotis ◽

Makris Christos ◽

Dimitrios Vlachakis ◽

Sophia Kossida

Keyword(s):

Next Generation Sequencing ◽

Level Structure ◽

Atomic Level ◽

Protein Sequencing ◽

Next Generation Sequencing Data ◽

Next Generation ◽

Sequencing Data ◽

Variant Analysis ◽

Generation Sequencing

In language of genetics and biochemistry, sequencing is the determination of an unbranched biopolymer's primary structure. A sequence is a symbolic linear depiction, result of sequencing. This sequence is a succinct summary of the most of the sequenced molecule's atomic-level structure. (Most known is DNA-sequencing, RNA-sequencing, Protein-sequencing and Next-Generation-sequencing)

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Exploring Dynamics and Structure of Biomolecules, Cryoprotectants, and Water Using Molecular Dynamics Simulations: Implications for Biostabilization and Biopreservation

Annual Review of Biomedical Engineering ◽

10.1146/annurev-bioeng-060418-052130 ◽

2019 ◽

Vol 21 (1) ◽

pp. 1-31 ◽

Cited By ~ 7

Author(s):

Lindong Weng ◽

Shannon L. Stott ◽

Mehmet Toner

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Molecular Motion ◽

State Of The Art ◽

Level Structure ◽

Cost Effective ◽

Atomic Level ◽

Computational Research ◽

Dynamics Simulations ◽

Biological Entities

Successful stabilization and preservation of biological materials often utilize low temperatures and dehydration to arrest molecular motion. Cryoprotectants are routinely employed to help the biological entities survive the physicochemical and mechanical stresses induced by cold or dryness. Molecular interactions between biomolecules, cryoprotectants, and water fundamentally determine the outcomes of preservation. The optimization of assays using the empirical approach is often limited in structural and temporal resolution, whereas classical molecular dynamics simulations can provide a cost-effective glimpse into the atomic-level structure and interaction of individual molecules that dictate macroscopic behavior. Computational research on biomolecules, cryoprotectants, and water has provided invaluable insights into the development of new cryoprotectants and the optimization of preservation methods. We describe the rapidly evolving state of the art of molecular simulations of these complex systems, summarize the molecular-scale protective and stabilizing mechanisms, and discuss the challenges that motivate continued innovation in this field.

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