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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.)

Corrigan, R. A., Thiel, A. C., Lynn, J. R., Casavant, T. L., Ren, P., Ponder, J. W., and Schnieders, M. J., A Generalized Kirkwood Implicit Solvent for the Polarizable AMOEBA Protein Model. Journal of Chemical Physics 2023, 159, 054102.


Tollefson, M. R., Gogal, R. A., Weaver, A. M., Schaefer, A. M., Marini, R. J., Azaiez, H., Kolbe, D. L., Wang, D., Weaver, A. E., Casavant, T. L., Braun, T. A., Smith, R. J. H., and Schnieders, M. J., Assessing Variants of Uncertain Significance Implicated in Hearing Loss Using a Comprehensive Deafness Proteome. Human Genetics 2023, 142, 819–834.


Nessler, A. J., Okada, O., Hermon, M. J., Nagata, H., and Schnieders, M. J., Progressive Alignment of Crystals: Reproducible and Efficient Assessment of Crystal Structure Similarity. Journal of Applied Crystallography 2022, 55, 1528-1537.


Dybeck, E. C., Thiel, A., Schnieders, M. J., Pickard, F. C. I. V., Wood, G. P. F., Krzyzaniak, J. F., and Hancock, B. C., A Comparison of Methods for Computing Relative Anhydrous–Hydrate Stability with Molecular Simulation, Crystal Growth and Design 2022, 23, 142-167.


Nessler, I. J., Litman, J. M., and M. J. Schnieders, Toward Polarizable AMOEBA Thermodynamics at Fixed Charge Efficiency Using a Dual Force Field Approach. Physical Chemistry Chemical Physics 2016, 18 (44), 30313-30322.


LuCore, S. D., Litman, J. M., Powers, K. T., Gao, S., Lynn, A. M., Tollefson, W. T. A., Fenn, T. D., Washington, M. T. and M. J. Schnieders, Dead-End Elimination with a Polarizable Force Field Repacks PCNA Models. Biophysical Journal 2015, 109 (4), 816-826.


Park, J., Nessler, I., McClain, B., Macikenas D., Baltrusaitis, J. and M. J. Schnieders, Absolute Organic Crystal Thermodynamics: Growth of the Asymmetric Unit into a Crystal via Alchemy. Journal of Chemical Theory and Computation 2014 10, (7), 2781-2791.


Shi, Y., Schnieders, M. J., Piquemal, J.-P., and P. Ren, Polarizable Force Fields for Biomolecular Modeling. Reviews in Computational Chemistry 2015 Edition: 28, Publisher: Springer, Editors: Kenny B. Lipkowitz


Fenn, T. D. and M. J. Schnieders, Polarizable Atomic Multipole X-ray Refinement: Weighting Schemes for Macromolecular Diffraction. Acta Crystallographica Section D 2011 67, (11), 957-65.