Locuaz

Locuaz optimizes protein binders through computational mutation selection, molecular dynamics simulations, and scoring-based mutation prioritization for in silico high-throughput screening.

Key Features:

• Mutation Selection and Application: The platform selects and applies mutations to protein binders as part of the optimization workflow.
• Molecular Dynamics Simulations: MD simulations sample conformations around interaction poses to evaluate mutated complexes.
• Mutation Prioritization: Suitable scoring functions rank and prioritize mutations for further exploration.
• Parallel Exploration of Mutation Streams: Multiple mutation paths are explored simultaneously, enabling in silico high-throughput screening on High Performance Computing (HPC) systems.
• Modular Architecture: The platform is organized as a series of modules performing distinct computational tasks.
• Customizable Protocols: Users can implement their own protocols within the platform framework.

Scientific Applications:

• Protein Binder Optimization: Computational optimization of protein binders towards their targets to improve binding affinity.
• High-Affinity Binder Engineering: Accelerating the engineering of high-affinity binders targeting specific antigenic determinants without extensive experimental screening.
• In Silico High-Throughput Screening: Parallel computational screening of multiple mutation streams on HPC systems to identify productive mutation paths.

Methodology:

The platform operates as a series of modules performing mutation selection and application, molecular dynamics simulations to sample conformations around interaction poses, and mutation prioritization using suitable scoring functions.