Atomic-Scale/Atomistic Simulations

Atomic-Scale/Atomistic Simulations

Research in the Meiler lab is conducting computational simulations for atomic-level systems with scales ranging from small chemical compounds to large proteins to enable discoveries in drug development and structural biology. For efficient computation of these differently large systems, we employ a range of simulation techniques. Monte-Carlo simulations by means of the Rosetta software are used to rapidly and vastly sample the configurational space of proteins for structure determination and design tasks. Molecular dynamics simulations provide detailed information about e.g., molecular interactions, dynamical properties and the thermodynamic effect of chemical modifications or amino acid mutations. Quantum-mechanical and multiscale simulations provide accurate energetics and the electrostatic involving protein-drug interactions. We employ and develop new computational methods to efficiently study and design enzyme and covalent inhibitors for different purposes.

Molecular Dynamics

The function and interaction of proteins critically depends on their dynamics. Computer simulations provide a way to watch biomolecules in action and how they respond to external forces or chemical modifications. ...

Monte Carlo - Metropolis-Hastings

Meilerlab is intensly involved in developing new algorithms for Rosetta involving Monte carlo (MC) -Metropolis algorithm. The role of meilerlab in utilizing MC is many folds including Antiboby design algorithm, Enzyme design, ...

Quantum Mechanics

Quantum mechnanics based method is quite popular in accurately describing the reaction mechanism, the conformation of small molecule and the accurate prediction of the energetics and electro density distribution. Here in meilerlab we apply QM based methods ...

Multiscale method development

Protein and enzymes play an important role in practically every aspects of life. An understanding of the mechanism that involves protein and enzymes are crucial for many different purposes. Here in meilerlab we apply and develop multiscale methods to understand ...