Recent
Klyshko, E., Kim, J. S., Rauscher, S. (2022) LAWS: Local alignment for water sites — Tracking ordered water in simulations. Biophysical Journal (in press). doi:10.1016/j.bpj.2022.09.012
Armstrong, H. K., Bording-Jorgensen, M., Santer, D. M., Zhang, Z., Valcheva, R., Rieger, A. M., Kim, J. S., Dijk, S. I., Mahmood, R., Ogungbola, O., Jovel, J., Moreau, F., Gorman, H., Dickner, R., Jerasi, J., Mander,I. K., Lafleur, D., Cheng, C., Petrova, A., Jeanson, T. L., Mason, A., Sergi, C. M., Levine, A., Chadee, K., Armstrong, D., Rauscher, S., Bernstein, C. N., Carroll, M. W., Huynh, H. Q., Walter, J., Madsen, K. L., Dieleman, L. A., Wine, E. (2022) Unfermented β-fructan fibers fuel inflammation in select inflammatory bowel disease patients. Gastroenterology (in press). doi:10.1053/j.gastro.2022.09.034
Jang, J., Reed, P. M. M., Rauscher, S., Woolley, G. A. (2022) Point (S-to-G) Mutations in the W (S/G) GE Motif in Red/Green Cyanobacteriochrome GAF Domains Enhance Thermal Reversion Rates. Biochemistry 61, 1444-1455. doi:10.1021/acs.biochem.2c00060
Lazar, T., Guharoy, M., Vranken, W., Rauscher, S., Wodak, S. J., Tompa, P. (2020) Distance-based metrics for comparing conformational ensembles of intrinsically disordered proteins. Biophysical Journal 118, 2952-2965. doi:10.1101/2020.04.06.027979
de Araujo, E. D., Erdogan, F., Neubauer, H., Meneksedag-Erol, D., Manaswiyoungkul, P., Eram, M., Qadree, A., Israelian, J., Orlova, A., Seo, H. S., Suske, T., Pham, H. T. T., Boersma, A., Tangermann, S., Kenner, L., Rulicke, T., Dong, A., Ravichandran, M., Brown, P., Audette, G., Rauscher, S., Dhe- Paganon, S., Moriggl, R., Gunning, P. T. (2019) Structural and Functional Consequences of the STAT5B N642H Driver Mutation. Nature Communications 10, 1-15. doi:10.1038/s41467-019-10422-7
Meneksedag-Erol D., Rauscher S. (2019) Atomistic Simulation Tools to Study Protein Self-Aggregation. In Protein Self-Assembly. Methods in Molecular Biology, vol 2039. edited by Jennifer McManus, Springer/Humana, New York, NY, p. 243-262. doi:10.1007/978-1-4939-9678-0_17
Bandyopadhyay A., Van Eps N., Eger B., Rauscher S., Yedidi R., Moroni T., West G., Robinson K., Griffin P., Mitchell J. and Ernst O. (2018) A Novel Polar Core and Weakly Fixed C-Tail in Squid Arrestin Provide New Insight into Interaction with Rhodopsin. Journal of Molecular Biology 430, 4102-4118. doi: 10.1016/j.jmb.2018.08.009
Rauscher, S. and Pomès, R. (2017) The Liquid Structure of Elastin. eLife 6, e26526. doi:10.7554/eLife.26526
Huang, J., Rauscher, S., Nawrocki, G., Ran,T., Feig, M., de Groot, B. L., Grubmüller, H., and MacKerell Jr., A. D. (2017) CHARMM36m: An Improved Force Field for Folded and Intrinsically Disordered Proteins. Nature Methods 14, 71-73 doi:10.1038/ NMETH.4067
Rauscher, S., Gapsys, V., Gajda, M. J., Zweckstetter, M., de Groot, B. L., and Grubmüller, H. (2015) Structural Ensembles of Intrinsically Disordered Proteins Depend Strongly on Force Field: A Comparison to Experiment. Journal of Chemical theory and Computation 11, 5513−5524. doi: 10.1021/acs.jctc.5b00736
Naqvi, A., Rauscher, S., Rousseau, D. and Pomès, R. (2014) e Conformational Ensemble of the β‐Casein Phosphopeptide Reveals Two Independent Intrinsically Disordered Segments. Biochemistry 53, 6402−6408. doi: 10.1021/bi500107u
Neale, C., Madill, C. Rauscher, S., and Pomès, R. (2013) Accelerating Convergence in Molecular Dynamics Simulations of Solutes in Lipid Membranes by Conducting a Random Walk along the Bilayer Normal. Journal of Chemical theory and Computation 9, 3686–3703. doi: 10.1021/ct301005b
Rauscher, S. and Pomès, R. Structural Disorder and Protein Elasticity. In Fuzziness: Structural Disorder in Protein Complexes, edited by Peter Tompa and Monika Fuxreiter. Austin/New York: Landes Bioscience/Springer Science & Business Media, 2012:159-183. doi: 10.1007/978-1-4614-0659-4_10.
Seo, M., Rauscher, S., Pomès, R., and Tieleman, D. P. (2012) Improving Internal Peptide Dynamics in the Coarse-Grained MARTINI Model: Toward Large-Scale Simulations of Amyloid- and Elastin-like Peptides. Journal of Chemical theory and Computation 8, 1774–1785. doi: 10.1021/ct200876v
Li, G., Rauscher, S., Baud, S., and Pomès, R. (2012) Binding of Inositol Stereoisomers to Model Amyloidogenic Peptides. Journal of Physical Chemistry B 116, 1111-1119. doi: 10.1021/jp208567n
Nikolic, A., Baud, S., Rauscher, S. and Pomès, R. (2011) Molecular mechanism of β- sheet self-organization at water-hydrophobic interfaces. Proteins 79, 1-22. doi: 10.1002/prot.22854
Rauscher, S. and Pomès, R. (2010) Molecular Simulations of Protein Disorder. Biochemistry and Cell Biology 88, 269-290. doi: 10.1139/o09-169