Generation of the configurational ensemble of an intrinsically disordered protein from unbiased molecular dynamics simulation von Shrestha, Utsab R., Juneja, Puneet, Zhang, Qiu, Gurumoorthy, Viswanathan, Borreguero, Jose M., Urban, Volker, Cheng, Xiaolin, Pingali, Sai Venkatesh, Smith, Jeremy C., O’Neill, Hugh M., Petridis, Loukas

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Unraveling the Agglomeration Mechanism in Charged Block Copolymer and Surfactant Complexes von Borreguero, Jose M, Pincus, Philip A, Sumpter, Bobby G, Goswami, Monojoy

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Molecular Dynamics Force-Field Refinement against Quasi-Elastic Neutron Scattering Data von Borreguero, Jose M, Lynch, Vickie E

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Solvent and Mutation Effects on the Nucleation of Amyloid β-Protein Folding von Cruz, Luis, Urbanc, Brigita, Borreguero, Jose M., Lazo, Noel D., Teplow, David B., Stanley, H. Eugene

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Folding Events in the 21-30 Region of Amyloid β-Protein (Aβ) Studied in silico von Borreguero, Jose M., Urbanc, Brigita, Lazo, Noel D., Buldyrev, Sergey V., Teplow, David B., Stanley, H. Eugene

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Surfactant-Mediated Polyelectrolyte Self-Assembly in a Polyelectrolyte–Surfactant Complex von Goswami, Monojoy, Borreguero, Jose M, Pincus, Philip A, Sumpter, Bobby G

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Ab initio Discrete Molecular Dynamics Approach to Protein Folding and Aggregation von Urbanc, Brigita, Borreguero, Jose M., Cruz, Luis, Stanley, H. Eugene

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Disruption of Hydrogen-Bonding Network Eliminates Water Anomalies Normally Observed on Cooling to Its Calorimetric Glass Transition von Borreguero, Jose M, Mamontov, Eugene

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Redox-Promoting Protein Motions in Rubredoxin von Borreguero, Jose M, He, Junhong, Meilleur, F, Weiss, Kevin L, Brown, Craig M, Myles, Dean A, Herwig, Kenneth W, Agarwal, Pratul K

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Testing the hypothesis that solvent exchange limits the rates of calcite growth and dissolution von Rampal, Nikhil, Wang, Hsiu-Wen, Brady, Alexander B, Borreguero, Jose M, Biriukov, Denys, Mamontov, Eugene, Stack, Andrew G

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Dynamics of Charged Species in Ionic-Neutral Block Copolymer and Surfactant Complexes von Borreguero, Jose M, Pincus, Philip A, Sumpter, Bobby G, Goswami, Monojoy

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Modulating Enzyme Activity by Altering Protein Dynamics with Solvent von Duff, Michael R, Borreguero, Jose M, Cuneo, Matthew J, Ramanathan, Arvind, He, Junhong, Kamath, Ganesh, Chennubhotla, S. Chakra, Meilleur, Flora, Howell, Elizabeth E, Herwig, Kenneth W, Myles, Dean A. A, Agarwal, Pratul K

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Precise determination of water exchanges on a mineral surface von Stack, Andrew G, Borreguero, Jose M, Prisk, Timothy R, Mamontov, Eugene, Wang, Hsiu-Wen, Vlcek, Lukas, Wesolowski, David J

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Self-assembly and structural relaxation in a model ionomer melt von Goswami, Monojoy, Borreguero, Jose M, Sumpter, Bobby G

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drtsans: The data reduction toolkit for small-angle neutron scattering at Oak Ridge National Laboratory von Heller, William T., Hetrick, John, Bilheux, Jean, Calvo, Jose M. Borreguero, Chen, Wei-Ren, DeBeer-Schmitt, Lisa, Do, Changwoo, Doucet, Mathieu, Fitzsimmons, Michael R., Godoy, William F., Granroth, Garrett E., Hahn, Steven, He, Lilin, Islam, Fahima, Lin, Jiao, Littrell, Kenneth C., McDonnell, Marshall, McGaha, Jesse, Peterson, Peter F., Pingali, Sai Venkatesh, Qian, Shuo, Savici, Andrei T., Shang, Yingrui, Stanley, Christopher B., Urban, Volker S., Whitfield, Ross E., Zhang, Chen, Zhou, Wenduo, Billings, Jay Jay, Cuneo, Matthew J., Leal, Ricardo M. Ferraz, Wang, Tianhao, Wu, Bin

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An automated analysis workflow for optimization of force-field parameters using neutron scattering data von Lynch, Vickie E., Borreguero, Jose M., Bhowmik, Debsindhu, Ganesh, Panchapakesan, Sumpter, Bobby G., Proffen, Thomas E., Goswami, Monojoy

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Mechanism for the α-helix to β-hairpin transition von Ding, Feng, Borreguero, Jose M., Buldyrey, Sergey V., Stanley, H. Eugene, Dokholyan, Nikolay V.

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Possible mechanism for cold denaturation of proteins at high pressure von Marqués, Manuel I, Borreguero, Jose M, Stanley, H Eugene, Dokholyan, Nikolay V

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Benchmarking of TASSER in the ab initio limit von Borreguero, Jose M., Skolnick, Jeffrey

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Multiple Folding Pathways of the SH3 Domain von Borreguero, Jose M., Ding, Feng, Buldyrev, Sergey V., Stanley, H. Eugene, Dokholyan, Nikolay V.

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