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Force Field X Development

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.)

Toward polarizable AMOEBA thermodynamics at fixed charge efficiency using a dual force field approach, Nessler, I., Litman, J., and M. Schnieders Physical Chemistry Chemical Physics 2016, 18 (44), 30313-30322.

PCCP

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.

BJ

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.

JCTC

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

RCC

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.

ACSD