scholarly journals Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations

2016 ◽  
Vol 7 (8) ◽  
pp. 5280-5286 ◽  
Author(s):  
Kristof M. Bal ◽  
Erik C. Neyts
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Direct Observation ◽  
Fuel Combustion ◽  
Atomic Level ◽  
Atomistic Simulations ◽  
Accelerated Molecular Dynamics ◽  
Dynamics Simulations

Advanced accelerated molecular dynamics simulations provide a detailed atomic-level picture of combustion at realistic temperatures and pressures.

Direct observation of long chain enrichment in flow-induced nuclei from molecular dynamics simulations of bimodal blends

Soft Matter ◽  
2021 ◽  
Vol 17 (10) ◽  
pp. 2872-2882
Author(s):  
Muhammad Anwar ◽  
Richard S. Graham
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Direct Observation ◽  
Dynamics Simulations ◽  
Long Chain ◽  
Long Chains

Modelling of flow-induced nucleation in polymers suggest that long chains are enriched in nuclei, relative to their melt concentration.

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

2019 ◽  
Vol 21 (1) ◽  
pp. 1-31 ◽  
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.

scholarly journals Anomalous dynamics of water at the octopeptide lanreotide surface

RSC Advances ◽  
2020 ◽  
Vol 10 (56) ◽  
pp. 33903-33910
Author(s):  
Florian Pinzan ◽  
Franck Artzner ◽  
Aziz Ghoufi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Water Dynamics ◽  
Atomistic Simulations ◽  
Hydration State ◽  
Dynamics Simulations ◽  
Anomalous Dynamics ◽  
Cyclic Octapeptide

Molecular dynamics simulations of a hydrated mutated lanreotide, a cyclic octapeptide, were carried out to characterize its hydration state. We studied the water dynamics close to the peptide using atomistic simulations.

scholarly journals Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation

2014 ◽  
Vol 10 (7) ◽  
pp. 2677-2689 ◽  
Author(s):  
Yinglong Miao ◽  
William Sinko ◽  
Levi Pierce ◽  
Denis Bucher ◽  
Ross C. Walker ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Accelerated Molecular Dynamics ◽  
Dynamics Simulations
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