| Year |
Publication |
|
2023
|
Nessler, A., Okada, O., Kinoshita, Y., Nishimura, K., Nagata, H., Fukuzawa, K., Yonemochi, E. and Schnieders, M.
Crystal Polymorph Search in the NPT Ensemble via a Deposition/Sublimation Alchemical Path.
ChemRxiv. Cambridge: Cambridge Open Engage
2023
|
|
|
Thiel, A., Speranza, M., Jadhav, S., Stevens, L., Unruh, D., Ren, P., Ponder, J., Shen, J. and Schnieders, M.
Constant-pH Simulations with the Polarizable Atomic Multipole AMOEBA Force Field.
ChemRxiv. Cambridge: Cambridge Open Engage
2023
|
|
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.
|
|
2022
|
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.
|
|
2021
|
Corrigan, R. A., Qi, G., Thiel, A. C., Lynn, J. R., Walker, B. D., Casavant, T. L.,
Lagardere, L., Piquemal, J.-P., Ponder, J. W., Ren, P., and Schnieders, M. J.,
Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field.
Journal of Chemical Theory and Computation
2021, 17 (4), 2323-2341.
|
|
2019
|
Tollefson, M. R., Litman, J. M., Qi, G., O’Connell, C. E., Wipfler, M. J.,
Marini, R. J., Bernabe, H. V., Tollefson, W. T. A., Braun, T. A., Casavant, T. L.,
Smith, R. J. H. and M. J. Schnieders,
Structural Insights into Hearing Loss Genetics from Polarizable Protein Repacking.
Biophysical Journal
2019, 117 (3), 602-612.
|
| |
Litman, J. M., Thiel, A. C., and M. J. Schnieders,
Scalable Indirect Free Energy Method Applied to Divalent Cation-Metalloprotein Binding.
Journal of Chemical Theory and Computation
2019, 15 (8), 4602-4614.
|
|
2016
|
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.
|
|
Bell, D., Qi, R., Jing, Z., Xiang, J. Y., Mejias, C., Schnieders, M., Ponder, J., and P. Ren,
Calculating binding free energies of host-guest systems using AMOEBA polarizable force field.
Physical Chemistry Chemical Physics
2016, 18 (44), 30261-30269.
|
|
2015
|
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.
|
|
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
|
|
2014
|
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.
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