Workshop on the preparation, execution, and analysis of protein molecular dynamics simulations
Tool for directed evolution of protein receptors specifically for a ligand of interest ; implementation and fine-tuning of @zaixizhang 's PocketGen focused on maximizing binding affinity.
Computational docking project of EGFR wildtype and clinically relevant mutants (L858R, T790M, Exon20ins) with first-, second-, and third-generation TKIs. Includes automated data fetching, preprocessing, docking with AutoDock Vina, and statistical analysis of binding affinities.
The One Stop Docking Shop (no longer publicly available)
The novel SMTDock approach to protein-ligand docking
Coordenado pelo Prof.º Dr. Kelson Mota Teixeira de Oliveira. Laboratório de Química Teórica e Computacional (LQTC) - Departamento de Química - Instituto de Ciências Exatas (ICE) - Universidade Federal do Amazonas (UFAM)
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