Molecular Modeling and Simulation of Complex Molecules

Advances in algorithms and force fields have enabled molecular simulations and models to progress beyond idealised cases. Simulation systems nowadays include molecules with multiple functional groups, multiple physical domains (which may or may not interact with each other), many charged sites, nontrivial repeat units, etc. Examples include small-molecule pharmaceuticals, asphaltenes and coal tars, heterogeneous catalysts, novel polymer backbones, ionic liquids, molecular recognition complexes, etc. Presentations are sought that demonstrate the application of molecular modeling and/or simulation methods to such complex molecules. The complex molecules may be isolated, present in a bulk phase, or within a mixture.