Molecular Modelling Laboratory
Molecular Modelling Laboratory (MML) leverages high-throughput quantum chemical modeling, Artificial Intelligence (AI) heuristics, and electron microscopy for immune intervention and drug design. Their flagship initiative, Quantum Immunology, explores the quantum mechanical basis of receptor-antigen triggering for treating diseases. MML also uses theoretical modeling and Transmission Electron Microscopy (TEM) to optimize drug design by identifying new crystal structures and predicting the stability of Amorphous Solid Dispersions (ASD). They offer the R6 cluster for scientific computing, with 120,000 CPU cores. Their ReactionRank (RR) platform is a High-Performance Computing solution for predicting reaction pathways in-silico, aiding in the scanning of elementary reaction space and the generation of ReaxFF parameters. MML's approach to Amorphous Solid Dispersions combines electron diffraction and HPC quantum chemical modeling to determine ASD density and solid solubility limits, enabling high-throughput miscibility screening and analysis of phase separation trends.
Molecular Modelling Laboratory
Molecular Modelling Laboratory (MML) leverages high-throughput quantum chemical modeling, Artificial Intelligence (AI) heuristics, and electron microscopy for immune intervention and drug design. Their flagship initiative, Quantum Immunology, explores the quantum mechanical basis of receptor-antigen triggering for treating diseases. MML also uses theoretical modeling and Transmission Electron Microscopy (TEM) to optimize drug design by identifying new crystal structures and predicting the stability of Amorphous Solid Dispersions (ASD). They offer the R6 cluster for scientific computing, with 120,000 CPU cores. Their ReactionRank (RR) platform is a High-Performance Computing solution for predicting reaction pathways in-silico, aiding in the scanning of elementary reaction space and the generation of ReaxFF parameters. MML's approach to Amorphous Solid Dispersions combines electron diffraction and HPC quantum chemical modeling to determine ASD density and solid solubility limits, enabling high-throughput miscibility screening and analysis of phase separation trends.