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molecular docking

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 

Drug repurposing for SARS-CoV-2 : a multi-modal computational study

Submitted by Dibakar Datta on
research
Covid-19: modeling and simulation
Coronavirus
molecular docking

  

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

   By J. Kashyap and D. Datta

   Part of special issue on 'Computational Materials Design' in Journal of Materials Science 

#SARS-Cov-2 #COVID19 #COVID #Coronavirus 

          

Dynamic pigmentary and structural coloration within cephalopod chromatophore organs

Submitted by Jingjie Yeo on
research
squid
cephalopod
chromatophore
biophotonics
molecular dynamics
replica exchange
molecular docking
Northeastern University
Marine Biological Lab
MIT
ihpc
reflectin
crystallin

https://doi.org/10.1038/s41467-019-08891-x We report the discovery of structural coloration emanating in precise register with expanded pigmented chromatocytes. Concurrently, using an annotated squid chromatophore proteome together with microscopy, we identify a likely biochemical component of this reflective coloration as reflectin proteins distributed in sheath cells that envelop each chromatocyte.

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