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Center for Nonlinear Studies |
Accurate representation of the solvent environment is imperative for molecular dynamics simulations. While the gold-standard practice of explicitly including all necessary water molecules produces accurate results, it can quickly become costly for large systems. Implicit descriptions of solvent, such as continuum models, provide an attractive alternative with the possibility of improved efficiency. The development and testing of implicit solvent models for small molecules (<40 atoms) and biomolecules using the polarizable Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field will be described. These novel models are validated with over 8 µs of simulation across a diverse set of proteins and nucleic acids. Current benefits and limitations will also be discussed.
Rae Corrigan Grove, PhD, University of Iowa
Biomedical Engineering
Center for Bioinformatics and Computational Biology
Host: Christian Negre (T-1)