DyME: An MD-based engine exploiting HTP mutagenesis for protein engineering and recognition mimicry.

DyME enables high-throughput MD-based mutagenesis and comparative analysis of protein recognition mimicry, handling thousands of molecular systems simultaneously.

• Why it matters: Understanding how amino acid alterations affect molecular recognition is crucial for bioengineering and rational design, but current tools are limited to small-scale studies, hindering large-scale exploration.
• What they did: DyME integrates HTP mutagenesis, solvated MD simulations, and a Toolbox for comparative analysis, using 3D structural data of protein complexes to systematically investigate site-specific modifications.
• The result: DyME's platform facilitates comprehensive analysis of mutational effects, with data stored centrally and accessible via an interactive web-GUI, supporting advanced protein recognition engineering.