Publications

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Specific binding, uptake, and transport of ICAM-1-targeted nanocarriers across endothelial and subendothelial cell components of the blood-brain barrier.
Hsu J, Rappaport J, Muro S. 2014. Specific binding, uptake, and transport of ICAM-1-targeted nanocarriers across endothelial and subendothelial cell components of the blood-brain barrier. Pharmaceutical research 31(7): 1855-66. DOI: 10.1007/s11095-013-1289-8
Structural basis for inactivation of Giardia lamblia carbamate kinase by disulfiram.
Galkin A, Kulakova L, Lim K, Chen CZ, Zheng W, Turko IV, Herzberg O. 2014. Structural basis for inactivation of Giardia lamblia carbamate kinase by disulfiram. The Journal of biological chemistry 289(15): 10502-10509. DOI: 10.1074/jbc.M114.553123
Single molecule FRET reveals pore size and opening mechanism of a mechano-sensitive ion channel.
Wang Y, Liu Y, Deberg HA, Nomura T, Hoffman MT, Rohde PR, Schulten K, Martinac B, Selvin PR. 2014. Single molecule FRET reveals pore size and opening mechanism of a mechano-sensitive ion channel. eLife 3: e01834. DOI: 10.7554/eLife.01834
Vaccine-elicited primate antibodies use a distinct approach to the HIV-1 primary receptor binding site informing vaccine redesign.
Tran K, Poulsen C, Guenaga J, de Val N, de Val Alda N, Wilson R, Sundling C, Li Y, Stanfield RL, Wilson IA, et al. 2014. Vaccine-elicited primate antibodies use a distinct approach to the HIV-1 primary receptor binding site informing vaccine redesign. Proceedings of the National Academy of Sciences of the United States of America 111(7): E738-47. DOI: 10.1073/pnas.1319512111
Dissociation of the trimeric gp41 ectodomain at the lipid-water interface suggests an active role in HIV-1 Env-mediated membrane fusion.
Roche J, Louis JM, Grishaev A, Ying J, Bax A. 2014. Dissociation of the trimeric gp41 ectodomain at the lipid-water interface suggests an active role in HIV-1 Env-mediated membrane fusion. Proceedings of the National Academy of Sciences of the United States of America 111(9): 3425-30. DOI: 10.1073/pnas.1401397111
Computational design of the affinity and specificity of a therapeutic T cell receptor.
Pierce BG, Hellman LM, Hossain M, Singh NK, Vander Kooi CW, Weng Z, Baker BM. 2014. Computational design of the affinity and specificity of a therapeutic T cell receptor. PLoS computational biology 10(2): e1003478. DOI: 10.1371/journal.pcbi.1003478
A DNA mimic: the structure and mechanism of action for the anti-repressor protein AbbA.
Tucker AT, Bobay BG, Banse AV, Olson AL, Soderblom EJ, Moseley MA, Thompson RJ, Varney KM, Losick R, Cavanagh J. 2014. A DNA mimic: the structure and mechanism of action for the anti-repressor protein AbbA. Journal of molecular biology 426(9): 1911-24. DOI: 10.1016/j.jmb.2014.02.010
ZDOCK server: interactive docking prediction of protein-protein complexes and symmetric multimers.
Pierce BG, Wiehe K, Hwang H, Kim BH, Vreven T, Weng Z. 2014. ZDOCK server: interactive docking prediction of protein-protein complexes and symmetric multimers. Bioinformatics (Oxford, England) 30(12): 1771-3. DOI: 10.1093/bioinformatics/btu097
Molecular modeling of nucleic acid structure.
Galindo-Murillo R, Bergonzo C, Cheatham TE. 2013. Molecular modeling of nucleic acid structure. Current protocols in nucleic acid chemistry 54: 7.5.1-7.5.13. DOI: 10.1002/0471142700.nc0705s54
Molecular modeling of nucleic acid structure: energy and sampling.
Bergonzo C, Galindo-Murillo R, Cheatham TE. 2013. Molecular modeling of nucleic acid structure: energy and sampling. Current protocols in nucleic acid chemistry 54: 7.8.1-7.8.21. DOI: 10.1002/0471142700.nc0708s54
First MNKs degrading agents block phosphorylation of eIF4E, induce apoptosis, inhibit cell growth, migration and invasion in triple negative and Her2-overexpressing breast cancer cell lines.
Ramalingam S, Gediya L, Kwegyir-Afful AK, Ramamurthy VP, Purushottamachar P, Mbatia H, Njar VC. 2014. First MNKs degrading agents block phosphorylation of eIF4E, induce apoptosis, inhibit cell growth, migration and invasion in triple negative and Her2-overexpressing breast cancer cell lines. Oncotarget 5(2): 530-43.
Proof of principle for epitope-focused vaccine design.
Correia BE, Bates JT, Loomis RJ, Baneyx G, Carrico C, Jardine JG, Rupert P, Correnti C, Kalyuzhniy O, Vittal V, et al. 2014. Proof of principle for epitope-focused vaccine design. Nature 507(7491): 201-6. DOI: 10.1038/nature12966
Compartmentalized multilayer hydrogel formation using a stimulus-responsive self-assembling polysaccharide.
Xiong Y, Yan K, Bentley WE, Deng H, Du Y, Payne GF, Shi XW. 2014. Compartmentalized multilayer hydrogel formation using a stimulus-responsive self-assembling polysaccharide. ACS applied materials & interfaces 6(4): 2948-57. DOI: 10.1021/am405544r
Multidimensional Replica Exchange Molecular Dynamics Yields a Converged Ensemble of an RNA Tetranucleotide.
Bergonzo C, Henriksen NM, Roe DR, Swails JM, Roitberg AE, Cheatham TE. 2014. Multidimensional Replica Exchange Molecular Dynamics Yields a Converged Ensemble of an RNA Tetranucleotide. Journal of chemical theory and computation 10(1): 492-499.
Observation of complete pressure-jump protein refolding in molecular dynamics simulation and experiment.
Liu Y, Prigozhin MB, Schulten K, Gruebele M. 2014. Observation of complete pressure-jump protein refolding in molecular dynamics simulation and experiment. Journal of the American Chemical Society 136(11): 4265-72. DOI: 10.1021/ja412639u