Introducing Titratable Water to All-Atom Molecular Dynamics at Constant pH von Chen, Wei, Wallace, Jason A., Yue, Zhi, Shen, Jana K.

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Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH von Wallace, Jason A, Shen, Jana K

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Thermodynamic Coupling of Protonation and Conformational Equilibria in Proteins: Theory and Simulation von Shi, Chuanyin, Wallace, Jason A., Shen, Jana K.

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Uncovering Specific Electrostatic Interactions in the Denatured States of Proteins von Shen, Jana K.

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Effects of system net charge and electrostatic truncation on all-atom constant pH molecular dynamics von Chen, Wei, Shen, Jana K.

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Atomistic simulations of pH-dependent self-assembly of micelle and bilayer from fatty acids von Morrow, Brian H, Koenig, Peter H, Shen, Jana K

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Mechanism of the pH-Controlled Self-Assembly of Nanofibers from Peptide Amphiphiles von Cote, Yoann, Fu, Iris W, Dobson, Eric T, Goldberger, Joshua E, Nguyen, Hung D, Shen, Jana K

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Unraveling a Trap-and-Trigger Mechanism in the pH-Sensitive Self-Assembly of Spider Silk Proteins von Wallace, Jason A, Shen, Jana K

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Continuous Constant pH Molecular Dynamics in Explicit Solvent with pH-Based Replica Exchange von Wallace, Jason A, Shen, Jana K

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Diarylcyclopentendione Metabolite Obtained from a Preussia typharum Isolate Procured Using an Unconventional Cultivation Approach von Du, Lin, King, Jarrod B, Morrow, Brian H, Shen, Jana K, Miller, Andrew N, Cichewicz, Robert H

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Nitric oxide coupling mediated by iron porphyrins: the N-N bond formation step is facilitated by electrons and a proton von Yi, Jun, Morrow, Brian H, Campbell, Adam L O C, Shen, Jana K, Richter-Addo, George B

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Self-Assembly and Bilayer–Micelle Transition of Fatty Acids Studied by Replica-Exchange Constant pH Molecular Dynamics von Morrow, Brian H, Koenig, Peter H, Shen, Jana K

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A Method To Determine Residue-Specific Unfolded-State pK a Values from Analysis of Stability Changes in Single Mutant Cycles von Shen, Jana K

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Probing the Strand Orientation and Registry Alignment in the Propagation of Amyloid Fibrils von Wallace, Jason A, Shen, Jana K

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Simulating pH Titration of a Single Surfactant in Ionic and Nonionic Surfactant Micelles von Morrow, Brian H, Wang, Yuhang, Wallace, Jason A, Koenig, Peter H, Shen, Jana K

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Molecular dynamics simulations of ionic and nonionic surfactant micelles with a generalized born implicit-solvent model von Wang, Yuhang, Wallace, Jason A., Koenig, Peter H., Shen, Jana K.

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Predicting proton titration in cationic micelle and bilayer environments von Morrow, Brian H, Eike, David M, Murch, Bruce P, Koenig, Peter H, Shen, Jana K

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Nucleotide Dynamics at the A-Site Cleft in the Peptidyltransferase Center of H. marismortui 50S Ribosomal Subunits von Wang, Yuhang, Shen, Jana K, Schroeder, Susan J

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Toward accurate prediction of pKa values for internal protein residues: The importance of conformational relaxation and desolvation energy von Wallace, Jason A., Wang, Yuhang, Shi, Chuanyin, Pastoor, Kevin J., Nguyen, Bao-Linh, Xia, Kai, Shen, Jana K.

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Progress in the prediction of pKa values in proteins von Alexov, Emil, Mehler, Ernest L., Baker, Nathan, M. Baptista, António, Huang, Yong, Milletti, Francesca, Erik Nielsen, Jens, Farrell, Damien, Carstensen, Tommy, Olsson, Mats H. M., Shen, Jana K., Warwicker, Jim, Williams, Sarah, Word, J. Michael

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