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doi: 10.3390/biomedicines12051107 69

Finally, the prepared system for each receptor-ligand complex was allowed for 100 ns MD simulation under default parameters using OPLS-2005 force field with the normal temperature (300 K) and pressure (1 bar), and a total of 10,000 frames were accumulated at successive 10 ps interval with molecular dynamics tool in the free academic Desmond module with Maestro-Schrdinger suite 2018-4 interface

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