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Molecular_Dynamics

Drug repurposing for SARS-CoV-2: a high-throughput molecular docking, molecular dynamics, machine learning, and DFT study

Submitted by JayKayNJIT on
research
Covid-19: modeling and simulation
DFT calculations
Molecular_Dynamics
machine learning
AMBER
molecular docking
AutoDock_Vina

Very excited to share newly minted #SARSCoV2 paper from Dr. Dibakar Datta's Lab at New Jersey Institute of Technology in Springer Nature Digital's 

Role of Interface on the Toughening of Thermoplastic-Based Nanocomposites Reinforced with Nanofibrillated Rubber

Submitted by Mahdi Zeidi on
research
fracture toughness
interface toughness
Molecular_Dynamics

Optimizing toughening efficiency of nanofibrillated rubber embedded in thermoplastic polymers has always been a challenge. In our work published in Nanoscale journal, by a combined MD-QM method, we demonstrate the roles of interface & interfiber interactions on the toughness and failure mechanisms of rubber-toughened polypropylene nanocomposites.

 

https://doi.org/10.1039/D1NR07363J

 

 

 

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