Computational simulations for condensed-phase systems using classical and QM/MM methods have become commonplace and provided myriad insights. However, several challenges still remain. We are working on the development of advanced polarizable potentials for biomolecular and ionic liquid systems as well as their combination with quantum codes for QM/MM simulations. We will discuss the development of polarizable/multipolar potentials for ionic liquids and water, as well as our own density-based Gaussian Electrostatic Model (GEM), their implementation in pmemd.gem, and their application for QM/MM simulations via our recently improved Layered Interacting Chemical Models (LICHEM) software suite.<br/>

Development and implementation of classical and QM/MM methods with advanced polarizable potentials: LICHEM and pmemd.gem

2019 Spring National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.