Can anyone suggest free AI-assisted software or web servers for protein-ligand molecular docking and molecular dynamics?

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Frederico Henrique Do Carmo Ferreira

There is a pretty complete option from LNCC

https://dockthor.lncc.br/v2/

Jobin Thomas

Hello

For Docking you can use Mcule (https://mcule.com/)

For Simulations you can use WebGro (https://simlab.uams.edu/index.php)

Note: in webgro only protein in water is available due to prodrg server issues.

Regards

Miruthulaa Mohana Sundaram

For Docking, MzDock and LightDock

For Simulations, MDsrv and MDWeb