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2016

This folder holds the following references to publications, sorted by year and author.

There are 30 references in this bibliography folder.

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Aggarwal M, Kovalevsky A, Velazquez H, Zoeuml S, Smith J, and McKenna R (2016).
Neutron Structure of Human Carbonic Anhydrase II in Complex with Methazolamide: Mapping the Solvent and H-Bonding Patterns of an Effective Clinical Drug.
IUCrJ, 3(5):319-325.

Arbelo-Lopez HD, Simakov NA, Smith JC, Lopez-Garriga J, and Wymore T (2016).
Homolytic Cleavage of Both Heme-Bound Hydrogen Peroxide and Hydrogen Sulfide Leads to the Formation of Sulfheme.
The Journal of Physical Chemistry B, 120(30):7319-7331.

Clark AK, Wilder JH, Grayson AW, Johnson QR, Lindsay RJ, Nellas RB, Fernandez EJ, and Shen T (2016).
The Promiscuity of Allosteric Regulation of Nuclear Receptors by Retinoid X Receptor.
The Journal of Physical Chemistry B.

Das A, Gerlits O, Parks JM, Langan P, Kovalevsky A, and Heller WT (2016).
Protein Kinase A Catalytic Subunit Primed for Action: Time-Lapse Crystallography of Michaelis Complex Formation.
Structure, 23(12):2331-2340.

Evangelista W, Weir RL, Ellingson SR, Harris JB, Kapoor K, Smith JC, and Baudry J (2016).
Ensemble-based docking: From hit discovery to metabolism and toxicity predictions.
Bioorganic & Medicinal Chemistry, 24(20):4928-4935.

Gerlits O, Wymore T, Das A, Shen CH, Parks JM, Smith JC, Weiss KL, Keen DA, Blakeley MP, Louis JM, Langan P, Weber IT, and Kovalevsky A (2016).
Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site.
Angewandte Chemie, 128(16):5008-5011.

Harris BJ, Cheng X, and Frymier P (2016).
Structure and Function of Photosystem I–[FeFe] Hydrogenase Protein Fusions: An All-Atom Molecular Dynamics Study.
The Journal of Physical Chemistry B, 120(4):599-609.

Hong L, Jain N, Cheng X, Bernal A, Tyagi M, and Smith JC (2016).
Determination of functional collective motions in a protein at atomic resolution using coherent neutron scattering.
Science Advances, 2(10).

Hu X, Hong L, Smith MD, Neusius T, Cheng X, and Smith JC (2016).
The Dynamics of Single Protein Molecules is Non-Equilibrium and Self-Similar over Thirteen Decades in Time.
Nature Physics, 12:171-174.

Johnson QR, Lindsay RJ, Nellas RB, and Shen T (2016).
Pressure-induced conformational switch of an interfacial protein.
Proteins: Structure, Function, and Bioinformatics, 84(6):820-827.

Johnston RC, Zhou J, Smith JC, and Parks JM (2016).
Toward Quantitatively Accurate Calculation of the Redox-Associated Acid–Base and Ligand Binding Equilibria of Aquacobalamin.
The Journal of Physical Chemistry B, 120(30):7307-7318.

Kapoor K, Duff MR, Upadhyay A, Bucci JC, Saxton AM, Hinde RJ, Howell EE, and Baudry J (2016).
Highly Dynamic Anion–Quadrupole Networks in Proteins.
Biochemistry, 55(43):6056-6069.

Kapoor K, McGill N, Paterson CB, Meyers HV, Blackburn MN, and Baudry J (2016).
Discovery of Novel Nonactive Site Inhibitors of the Prothrombinase Enzyme Complex.
The Journal of Chemical Information and Modeling, 56(3):535-547.

Kapoor K, McGill N, Peterson CB, Meyers HV, Blackburn MN, and Baudry J (2016).
Discovery of Novel Nonactive Site Inhibitors of the Prothrombinase Enzyme Complex.
Journal of Chemical Information and Modeling, 56(3):535-547.

Lindsay RJ, Johnson QR, Evangelista W, Nellas RB, and Shen T (2016).
DMSO enhanced conformational switch of an interfacial enzyme.
Biopolymers, 105(12).

Lv C, Aitchison EW, Wu D, Zheng L, Cheng X, and Yang W (2016).
Comparative Exploration of Hydrogen Sulfide and Water Transmembrane Free Energy Surfaces via Orthogonal Space Tempering Free Energy Sampling.
Journal of Computational Chemistry, 37(6):567-574.

Lv C, Aitchison EW, Wu D, Zheng L, Cheng X, and Yang W (2016).
Comparative exploration of hydrogen sulfide and water transmembrane free energy surfaces via orthogonal space tempering free energy sampling.
Journal of Computational Chemistry, 37(6):567-574.

Miao Y, Baudry J, Smith JC, and McCammon JA (2016).
General Trends of Dihedral Conformational Transitions in a Globular Protein.
Proteins: Structure, Function, and Bioinformatics, 84(4):501-514.

Mostofian B, Cai C, Smith M, Petridis L, Cheng X, Wyman C, and Smith J (2016).
Local Phase Separation of Co-solvents Enhances Pretreatment of Biomass for Bioenergy Applications.
Journal of the American Chemical Society, 138(34):10869-10878.

Pi M, Kapoor K, Ye R, Nishimoto SK, Smith JC, Baudry J, and Quarles LD (2016).
Evidence for Osteocalcin Binding and Activation of GPRC6A in β-Cells.
Endocrinology, 157(5):1866-1880.

Sangha AK, Petridis L, Cheng X, and Smith JC (2016).
Relative Binding Affinities of Monolignols to Horseradish Peroxidase.
The Journal of Physical Chemistry B, 120(31):7635-7640.

Smith M, Mostofian B, Cheng X, Petridis L, Cai C, Wyman C, and Smith J (2016).
Cosolvent Pretreatment in Cellulosic Biofuel Production: Effect of Tetrahydrofuran-Water on Lignin Structure and Dynamics.
Green Chemistry, 18(5):1268-1277.

Smith MD, Mostofian B, Petridis L, Cheng X, and Smith JC (2016).
Molecular Driving Forces Behind the Tetrahydrofuran-Water Miscibility Gap.
The Journal of Physical Chemistry B, 120(4):740-747.

Smith MD, Petridis L, Cheng X, Mostofian B, and Smith JC (2016).
Enhanced Sampling Simulation Analysis of the Structure of Lignin in the THF-Water Miscibility Gap.
Physical Chemistry Chemistry Physics, 18(9):6394-6398.

Trizac E, and Shen T (2016).
Bending stiff charged polymers: The electrostatic persistence length.
Europhysics Letters (EPL), 116(1).

 
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