Models and Protocols for Accelerated Simulations of Molecular Interactions and Dynamics

The atomic-scale interactions of solute and solvent molecules determine the fundamental properties of materials as well as the pathways of important biological functions. Detailed molecular dynamics simulations can be used to determine these fundamental properties and pathways. Such simulations require accurate force field models to enable molecular structure prediction and binding regimes, and accurate geometry- and biochemistry-based trajectory analyses. However, detailed molecular dynamics simulations are often too time-consum...