Lipid‐Embedded Molecular Dynamics Simulation Model for Exploring the Reverse Prostaglandin D2 Agonism of CT‐133 towards CRTH2 in the Treatment of Type‐2 Inflammation Dependent Diseases

2020 ◽  
Vol 17 (3) ◽  
Author(s):  
Abdul Rashid Issahaku ◽  
Clement Agoni ◽  
Ransford O. Kumi ◽  
Fisayo A. Olotu ◽  
Mahmoud E. S. Soliman
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Model ◽  
Dynamics Simulation ◽  
Prostaglandin D2 ◽  
Type 2 Inflammation

Molecular Dynamics Simulation of Nanoparticle Infiltration During Binder Jet Printing Additive Manufacturing Process: A Preliminary Study

2019 ◽  
Author(s):  
Sagil James ◽  
Cristian Navarro
Keyword(s):  
Molecular Dynamics ◽  
Additive Manufacturing ◽  
Molecular Dynamics Simulation ◽  
Simulation Model ◽  
Manufacturing Process ◽  
Operating Temperature ◽  
Dynamics Simulation ◽  
Infiltration Process ◽  
Operating Temperatures ◽  
Binder Jetting

Abstract Binder Jetting Process involves binding layers of powder material through selective deposition of a liquid binder. Binder jetting is a fast and relatively inexpensive process which does not require a high-powered energy source for printing purpose. Additionally, the binder jetting process is capable of producing parts with extreme complexities without using any support structures. These characteristics make binder jetting an ideal choice for several applications including aerospace, biomedical, energy, and several other industries. However, a significant limitation of binder jetting process is its inability to produce printed parts with full density thereby resulting in highly porous structures. A possible solution to overcome the porosity problems is to infiltrate the printed structures with low-melting nanoparticles. The infiltrating nanoparticles help fill up the voids to densify the printed parts and also aids in the sintering of the printed green parts. In addition to increasing the density, the nanoparticle infiltration also helps improve the mechanical, thermal and electrical properties of the printed part along with bringing multi-functionality aspect. Currently, there is a lack of clarity of the nanoparticle infiltration process performed to improve the quality of parts fabricated through binder jetting. This research employs Molecular Dynamics simulation techniques to investigate the nanoparticle infiltration during binder jetting additive manufacturing process. The simulation is performed at different operating temperatures of 1400 K, 1500 K, and 1600 K. The study found that the infiltration process is significantly affected by the operating temperature. The infiltration height is found to be highest at the operating temperature of 1600 K while the porosity reduction is found to be maximum at 1500 K. The infiltration kinetics is affected by the cohesion of the nanoparticles causing blockage of channels at higher operating temperatures. The simulation model is validated by comparing with the Lucas-Washburn infiltration model. It is seen that the simulation model deviates from the theoretical prediction suggesting that multiple mechanisms are driving the infiltration process at the nanoscale.

Molecular dynamics simulation model of hydrogen recycling on carbon divertor for neutral transport analysis in large helical device

2020 ◽  
Vol 60 (5-6) ◽  
pp. e201900152 ◽  
Author(s):  
Seiki Saito ◽  
Hiroaki Nakamura ◽  
Keiji Sawada ◽  
Gakushi Kawamura ◽  
Masahiro Kobayashi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Model ◽  
Dynamics Simulation ◽  
Transport Analysis

Molecular Dynamics Simulation of Chemo-Mechanical Grinding (CMG) by Controlling Interatomic Potential Parameters to Imitate Chemical Reaction

2009 ◽  
Vol 76-78 ◽  
pp. 82-87
Author(s):  
Jun Shimizu ◽  
Li Bo Zhou ◽  
Takeyuki Yamamoto
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Model ◽  
Interatomic Potential ◽  
Dynamics Simulation ◽  
Mechanical Grinding ◽  
Abrasive Wheel ◽  
Abrasive Grain ◽  
Surface Damages ◽  
Potential Parameters

This paper reports a molecular dynamics simulation of chemo-mechanical grinding (CMG) of silicon wafer by controlling the interatomic potential parameters to imitate the chemo-mechanical or mechano-chemical reactions between an abrasive grain and a Si wafer. Some comparisons between diamond grinding and CMG were made by using the proposed simulation model. From the simulation results, reductions of surface damages, wears of abrasive grain and scratching forces in CMG were confirmed to be same as observed in actual experiments by a CeO2 abrasive wheel, and the availability of proposed simulation model was verified.

Molecular Dynamics Simulation of Gas Transport in Polyisoprene Matrix

2013 ◽  
Vol 844 ◽  
pp. 209-213
Author(s):  
Natthida Rakkapao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Model ◽  
Material Properties ◽  
Diffusion Coefficients ◽  
Potential Application ◽  
Md Simulation ◽  
Gas Transport ◽  
Dynamics Simulation ◽  
Membrane Properties

Molecular Dynamics (MD) simulation was employed to study the diffusivity of biogas in a PI matrix with the aim to verify simulations as a useful tool to predict PI membrane properties for biogas treatment. The simulation model of PI numerical was reliable and accurate in predicting both the material properties and the diffusivity of gases in PI matrix. The diffusion coefficients (D) of the major components in biogas, namely CH4, CO2, H2O, O2, and N2, were computed by simulating trajectories of each gas in PI matrix at 300 K. The simulations gave DCO2 that was 6 times larger than DCH4, and this agrees well with permeabilities reported in the literature. This suggests that PI membranes could be used to treat biogas by separating CO2 and CH4. However, the diffusivities of N2, H2O, and CH4 are closely similar, so PI membranes are not capable of separating these. The potential application of PI membrane to CO2/CH4 separation seems worth further exploration.

scholarly journals Molecular understanding of GPR120 agonist binding using homology modeling and molecular dynamics

2021 ◽  
Author(s):  
suyash pant ◽  
V Ravichandiran
Keyword(s):  
Type 2 Diabetes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Homology Model ◽  
Dynamics Simulation ◽  
Binding Modes ◽  
Promising Therapeutic Target ◽  
Important Interaction ◽  
To Come

The toll of type-2 diabetes and associated complications are continues, efforts to identify possible targets are ongoing. Free fatty acid receptor 4 (FFAR4/GPR120) has been recently identified to be a promising therapeutic target for a group of metabolic associated disorders. For the prevention of type 2 diabetes, significant scientific and commercial interest has been developed around GPR120 and its role. Due to the unavailability of a crystal structure, the interaction dynamics of GPR120 agonists were not yet determined to date. In the present study, we constructed the homology model for GPR120 and validated using available mutational data and molecular dynamics simulation, and explored its binding modes with known small molecule agonists. So, sixteen propionic acid derivatives as GPR120 agonists were collected to elucidate their binding modes. Experiential and theoretical studies suggested that the carboxylic group of ligands interact with Arg99, which is an important interaction for GPR120 activation. However, earlier reports also suggest that this interaction is not stable during the molecular dynamics simulation, which contradicts the experimental observations. Evidently, to refute this, we got a stable interaction of Arg99 with TUG891 and other recently reported 15 GPR120 agonists. In addition, we have also observed that in 1 µs molecular dynamics simulation Arg183 present in ECL2 tends to come inside and interact with ligand. Molecular dynamics simulation study provides a list of key hotspot residues which play an important role in ligand binding. The homology model and results provides could be further utilized as a powerful template to accelerate the research in this field.

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