Multiscale Simulations

The solvation of ions is central to biochemistry and marine chemistry. Our group has developed an interface between the molecular dynamics code CHARMM and the quantum chemistry program TURBOMOLE. This CHARMM-TURBOMOLE interface allows us to perform extended QM/MM molecular dynamics simulations using high-level QM methods and polarizable MM force fields. This work is performed in parallel to development of our polarizable force fields. Most recently, we have developed a new multiscale method where a Neural Network Potential is embedded inside a molecular mechanical model

Further Reading

1. Lahey S.-L. J., Rowley, C. N., Simulating Protein-Ligand Binding with Neural Network Potentials, Chemical Science, 2020, doi: 10.1039/C9SC06017K

2. Riahi, S., Rowley C.N. The CHARMM-TURBOMOLE Interface for Efficient and Accurate QM/MM Molecular Dynamics, Free Energies, and Excited State Properties. J. Comput. Chem. 2014, doi: 10.1002/jcc.23716

3. Riahi, S., Roux, B., Rowley, C.N. QM/MM Molecular Dynamics Simulations of the Hydration of Mg(II) and Zn(II) Ions. Can. J. Chem. 2013, 91(7), 552–558

4. Rowley, C.N., Roux, B. The Solvation Structure of Na+ and K+ in Liquid Water Determined from High Level Ab Initio Molecular Dynamics Simulations. J. Chem. Theory Comput., 2012, 8 (10), 3526–3535