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

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 Journal of Materials Science-Computational Materials Design; we screened 3 ligands from a library(ZINC database) of 2.2 Millions data-points (ligand/protein complexes) by using multi-scale approach: #AMBER #VASP #AutoDock_Vina

https://link.springer.com/article/10.1007/s10853-022-07195-8

https://youtu.be/4yTQf053AGM

https://github.com/JayKayNJIT/covid19

Jatin Kashyap; Ph.D. Candidate; Dept. of Mechanical & Industrial Engineering; New Jersey Institute of Technology(NJIT); Newark, New Jersey, USA 

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