Search Results - "Snyder, James A"

Characterization of Monoclonal Antibody-Protein Antigen Complexes Using Small-Angle Scattering and Molecular Modeling by Castellanos, Maria Monica, Snyder, James A, Lee, Melody, Chakravarthy, Srinivas, Clark, Nicholas J, McAuley, Arnold, Curtis, Joseph E

“…The determination of monoclonal antibody interactions with protein antigens in solution can lead to important insights guiding physical characterization and…”
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Impact of negatively charged patches on the surface of MHC class II antigen-presenting proteins on risk of chronic beryllium disease by Snyder, James A, Demchuk, Eugene, McCanlies, Erin C, Schuler, Christine R, Kreiss, Kathleen, Andrew, Michael E, Frye, Bonnie L, Ensey, James S, Stanton, Marcia L, Weston, Ainsley

“…Chronic beryllium disease (CBD) is a granulomatous lung disease that occurs primarily in workers who are exposed to beryllium dust or fumes. Although exposure…”
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TIGER2 with solvent energy averaging (TIGER2A): An accelerated sampling method for large molecular systems with explicit representation of solvent by Li, Xianfeng, Snyder, James A, Stuart, Steven J, Latour, Robert A

“…The recently developed "temperature intervals with global exchange of replicas" (TIGER2) accelerated sampling method is found to have inaccuracies when applied…”
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Cluster analysis of molecular simulation trajectories for systems where both conformation and orientation of the sampled states are important by Abramyan, Tigran M., Snyder, James A., Thyparambil, Aby A., Stuart, Steven J., Latour, Robert A.

“…Clustering methods have been widely used to group together similar conformational states from molecular simulations of biomolecules in solution. For…”
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Periodic Density Functional LDA and GGA Study of CO Adsorption at the (001) Surface of MgO by Snyder, James A, Alfonso, Dominic R, Jaffe, John E, Lin, Zijing, Hess, Anthony C, Gutowski, Maciej

“…The deficiencies of the local density approximation (LDA) to describe weakly adsorbed species on ionic surfaces are exposed in the current study of CO on the…”
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Interaction of the Phospholipid Head Group with Representative Quartz and Aluminosilicate Structures: An Ab initio Study by Snyder, James A, Madura, Jeffry D

“…Silica dust particles in the form of quartz (but not kaolin) have been hypothesized to promote pulmonary diseases such as silicosis. The hypothesis is that…”
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Parameterization of an interfacial force field for accurate representation of peptide adsorption free energy on high-density polyethylene by Abramyan, Tigran M, Snyder, James A, Yancey, Jeremy A, Thyparambil, Aby A, Wei, Yang, Stuart, Steven J, Latour, Robert A

“…Interfacial force field (IFF) parameters for use with the CHARMM force field have been developed for interactions between peptides and high-density…”
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Carboxylate binding to be(2+) in proteins and influence of the dielectric environment by Snyder, James A

“…To gain insight into the interaction of Be2+ ions with negatively charged protein residues, the free energy changes associated with the replacement of water…”
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Development of a Tuned Interfacial Force Field Parameter Set for the Simulation of Protein Adsorption to Silica Glass by Snyder, James A., Abramyan, Tigran, Yancey, Jeremy A., Thyparambil, Aby A., Wei, Yang, Stuart, Steven J., Latour, Robert A.

“…Adsorption free energies for eight host–guest peptides (TGTG-X-GTGT, with X = N, D, G, K, F, T, W, and V) on two different silica surfaces [quartz (100) and…”
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Carboxylate Binding to Be2+ in Proteins and Influence of the Dielectric Environment by Snyder, James A

“…To gain insight into the interaction of Be2+ ions with negatively charged protein residues, the free energy changes associated with the replacement of water…”
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Electrostatic Potential on Human Leukocyte Antigen: Implications for Putative Mechanism of Chronic Beryllium Disease by Snyder, James A., Weston, Ainsley, Tinkle, Sally S., Demchuk, Eugene

“…The pathobiology of chronic beryllium disease (CBD) involves the major histocompatibility complex class II human leukocyte antigen (HLA). Although occupational…”
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A wavefunction and energy of the azide ion in potassium azide obtained by a quantum-mechanically constrained fit to X-ray diffraction data by Snyder, James A, Stevens, Edwin D

“…A wavefunction for the azide ion in solid potassium azide has been obtained by fitting the elements of a density matrix to high-resolution X-ray structure…”
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Ab Initio Study of Gas-Phase Proton Transfer in Ammonia−Hydrogen Halides and the Influence of Water Molecules by Snyder, James A, Cazar, Robert A, Jamka, Alan J, Tao, Fu-Ming

“…The gas-phase proton-transfer reaction between ammonia and the hydrogen halides HF, HCl, and HBr and the influence of one, two, and three water molecules are…”
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Out-of-Plane Modes of cis-1,3,5-Hexatriene:  Frequency Shifts in the 2A1 and 11B1 Excited States by Woywod, Clemens, Snyder, James A, Frederick, John H

“…The calculation of Hessian matrices for the out-of-plane modes of cis-1,3,5-hexatriene (CHT)in the 11 A 1, 21 A 1, and 11 B 1 states is reported at the…”
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A Density Functional Theory Study of the Gas-Phase Hydrolysis of Dinitrogen Pentoxide by Snyder, James A, Hanway, Denise, Mendez, Julio, Jamka, Alan J, Tao, Fu-Ming

“…The gas-phase hydrolysis of N2O5 in the clusters of one to four water molecules is investigated by density functional theory calculations. The excess water…”
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Carboxylate Binding to Be 2+ in Proteins and Influence of the Dielectric Environment by Snyder, James A.

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Electrostatic Potential on Human Leukocyte Antigen: Implications for Putative Mechanism of Chronic Beryllium Disease by Snyder, James A., Weston, Ainsley, Tinkle, Sally S., Demchuk, Eugene

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Out-of-Plane Modes of cis -1,3,5-Hexatriene:  Frequency Shifts in the 2A 1 and 1 1 B 1 Excited States by Woywod, Clemens, Snyder, James A., Frederick, John H.

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Adsorption of CO on MgO supported alkali monolayers: a periodic density functional local density approximation and generalized gradient approximation study by Snyder, James A., Jaffe, John E., Lin, Zijing, Hess, Anthony C., Gutowski, Maciej

“…The adsorption of CO on the MgO supported Na and K monolayers was investigated using a periodic density functional method. We found that the cooperative…”
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First-principles studies of adsorption of CO on the Na(100) surface by Alfonso, Dominic R., Snyder, James A., Jaffe, John E., Hess, Anthony C., Gutowski, Maciej

“…We have investigated the interaction of CO with the Na(100) substrate in the framework of density functional theory formulated for periodic systems. We…”
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