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.
Colorectal cancer RNA-seq to CA7 zinc-site docking and molecular dynamics
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.
desktop molecular docking system
The novel SMTDock approach to protein-ligand docking
The One Stop Docking Shop (no longer publicly available)
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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