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Expertise is in Gromacs Simulations and trajectory analyses of protein-ligand complexes. Capabilities include:
1)Protein-Ligand complex Docking, protein residue - ligand interactions
2)Atomistic simulations, interaction analyses throughout the trajectory
3)Active site analysis for electron transition/reaction observation and Molecular Orbital Analyses using ORCA software
4)ML based protein identification, classification tasks using feature encoding and Protein Language models
5) Specified domain research gap identification
6)Bioinformatics pipelines and web AI-repository organisation... Saiba mais