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 AMOEBA parameters for ionic liquids and water with the use of distributed models derived from the Gaussian Electrostatic Model (GEM), as well as our own molecular density-based GEM model for water, and their implementation for classical and QM/MM simulations in pmemd.gem, LICHEM and TINKER--HP. Selected examples of applications for both classical and QM/MM simulations will be presented.

Development and implementation of GEM and AMOEBA-IL for classical and QM/MM simulations

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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