Recent Work
Recent work using Force Field X is focused on:
- first principles prediction of the structure, thermodynamics and solubility of organic crystals.
- new approaches to accelerate thermodynamics from advanced polarizable force fields (i.e. AMOEBA) using sampling from simple fixed charge models.
- structure prediction and protein design using novel optimization algorithms that account for many-body chemical physics (i.e. the hydrophobic effect, polarization, etc.)
Dead-End Elimination with a Polarizable Force Field Repacks PCNA Models, LuCore, S., Litman, J., Powers, K., Gao, S., Lynn, A., Tollefson, W., Fenn, T., Washington, M. and M. Schnieders Biophysical Journal 2015 109 (4), 816-826. |
Absolute Organic Crystal Thermodynamics: Growth of the Asymmetric Unit into a Crystal via Alchemy, Park, J., Nessler, I., McClain, B., Macikenas D., Baltrusaitis, J. and M. Schnieders Journal of Chemical Theory and Computation 2014 10 (7), 2781-2791. |
Polarizable Force Fields for Biomolecular Modeling, Shi, Y., Schnieders, M. J., Piquemal, J.-P., and P. Ren, Reviews in Computational Chemistry 2014 Edition: 28, Publisher: Springer, Editors: Kenny B. Lipkowitz |
Polarizable Atomic Multipole X-ray Refinement: Weighting Schemes for Macromolecular Diffraction, Fenn, T. D. and M. J. Schnieders, Acta Crystallographica Section D 2011 67 (11), 957-65. |