Search Results - "Gwaltney, Steven R."

New Design Strategy Toward NIR I Xanthene-Based Dyes by Rajapaksha, Ishanka, Chang, Hao, Xiong, Yao, Marder, Seth, Gwaltney, Steven R, Scott, Colleen N

“…An effective design strategy with an efficient synthetic route to xanthene-based far-red to near-infrared dyes is reported. The dyes were prepared by the…”
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An all-atom model of the human cardiac sodium channel in a lipid bilayer by Knotts, Garrett M., Lile, Spencer K., Campbell, Emily M., Agee, Taylor A., Liyanage, Senal D., Gwaltney, Steven R., Johnson, Christopher N.

“…Voltage-gated sodium channels (Na V ) are complex macromolecular proteins that are responsible for the initial upstroke of an action potential in excitable…”
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Extending the Perturbative Triples Correction in Coupled-Cluster Theory to Account for Inactive Orbitals by Gwaltney, Steven R.

“…Coupled-cluster singles and doubles calculations with perturbative triples [CCSD­(T)] offer high accuracy with significant cost. The standard way to reduce the…”
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Computational modeling to understand the interaction of TMPyP4 with a G-quadruplex by Liyanage, Senal D, Bowleg, Jerrano L, Gwaltney, Steven R

“…The potential of small molecules to bind to G-quadruplex-forming sequences in oncogene promoter regions, thereby regulating their structural equilibrium, has…”
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Computed interactions of berenil with restricted foldamers of c-MYC DNA G-quadruplexes by Bowleg, Jerrano L., Mikek, Clinton G., Gwaltney, Steven R.

“…G-quadruplexes (G4s) are secondary four-stranded DNA helical structures made up of guanine-rich nucleic acids that can assemble in the promoter regions of…”
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Protein Binding Leads to Reduced Stability and Solvated Disorder in the Polystyrene Nanoparticle Corona by Somarathne, Radha P., Amarasekara, Dhanush L., Kariyawasam, Chathuri S., Robertson, Harley A., Mayatt, Railey, Gwaltney, Steven R., Fitzkee, Nicholas C.

“…Understanding the conformation of proteins in the nanoparticle corona has important implications in how organisms respond to nanoparticle‐based drugs. These…”
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Thienylpiperidine Donor NIR Xanthene-Based Dye for Photoacoustic Imaging by Rathnamalala, Chathuranga S. L, Pino, Nicholas W, Herring, Bailey S, Hooper, Mattea, Gwaltney, Steven R, Chan, Jefferson, Scott, Colleen N

“…Few xanthene-based near-infrared (NIR) photoacoustic (PA) dyes with absorbance >800 nm exist. As accessibility to these dyes requires long and tedious…”
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Xanthene‐Based Nitric Oxide‐Responsive Nanosensor for Photoacoustic Imaging in the SWIR Window by Rathnamalala, Chathuranga S. L., Hernandez, Selena, Lucero, Melissa Y., Swartchick, Chelsea B., Kalam Shaik, Abdul, Hammer, Nathan I., East, Amanda K., Gwaltney, Steven R., Chan, Jefferson, Scott, Colleen N.

“…Shortwave infrared (SWIR) dyes are characterized by their ability to absorb light from 900 to 1400 nm, which is ideal for deep tissue imaging owing to…”
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Interfacial shear strength of cured vinyl ester resin-graphite nanoplatelet from molecular dynamics simulations by Jang, Changwoon, Lacy, Thomas E., Gwaltney, Steven R., Toghiani, Hossein, Pittman, Charles U.

“…Interfacial adhesion between a three layer thick graphite nanoplatelet and a vinyl ester (VE) matrix was studied using molecular dynamics simulations. Polymer…”
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Dispersion-Corrected Modified Embedded-Atom Method Bond Order Interatomic Potential for Sulfur by Dickel, Doyl, Gwaltney, Steven R, Mun, Sungkwang, Baskes, Michael I, Horstemeyer, Mark F

“…An interatomic potential for sulfur has been developed using the bond order addition to the modified embedded-atom method (MEAM-BO). In order to correctly…”
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Evaluation of the 'side door' in carboxylesterase-mediated catalysis and inhibition by Streit, Timothy M, Borazjani, Abdolsamad, Lentz, Shellaine E, Wierdl, Monika, Potter, Philip M, Gwaltney, Steven R, Ross, Matthew K

“…Abstract Structures of mammalian carboxylesterases (CEs) reveal the presence of a 'side door' that is proposed to act as an alternative pore for the…”
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Relative Reactivity Volume Criterion for Cross-Linking: Application to Vinyl Ester Resin Molecular Dynamics Simulations by Jang, Changwoon, Lacy, Thomas E, Gwaltney, Steven R, Toghiani, Hossein, Pittman, Charles U

“…Molecular dynamics simulations were performed to create a series of cross-linked vinyl ester resins. The cross-link density was varied at constant conversion…”
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Advances in methods and algorithms in a modern quantum chemistry program package by Shao, Yihan, Molnar, Laszlo Fusti, Jung, Yousung, Kussmann, Jörg, Ochsenfeld, Christian, Brown, Shawn T, Gilbert, Andrew T B, Slipchenko, Lyudmila V, Levchenko, Sergey V, O'Neill, Darragh P, DiStasio, Jr, Robert A, Lochan, Rohini C, Wang, Tao, Beran, Gregory J O, Besley, Nicholas A, Herbert, John M, Lin, Ching Yeh, Van Voorhis, Troy, Chien, Siu Hung, Sodt, Alex, Steele, Ryan P, Rassolov, Vitaly A, Maslen, Paul E, Korambath, Prakashan P, Adamson, Ross D, Austin, Brian, Baker, Jon, Byrd, Edward F C, Dachsel, Holger, Doerksen, Robert J, Dreuw, Andreas, Dunietz, Barry D, Dutoi, Anthony D, Furlani, Thomas R, Gwaltney, Steven R, Heyden, Andreas, Hirata, So, Hsu, Chao-Ping, Kedziora, Gary, Khalliulin, Rustam Z, Klunzinger, Phil, Lee, Aaron M, Lee, Michael S, Liang, Wanzhen, Lotan, Itay, Nair, Nikhil, Peters, Baron, Proynov, Emil I, Pieniazek, Piotr A, Rhee, Young Min, Ritchie, Jim, Rosta, Edina, Sherrill, C David, Simmonett, Andrew C, Subotnik, Joseph E, Woodcock, 3rd, H Lee, Zhang, Weimin, Bell, Alexis T, Chakraborty, Arup K, Chipman, Daniel M, Keil, Frerich J, Warshel, Arieh, Hehre, Warren J, Schaefer, 3rd, Henry F, Kong, Jing, Krylov, Anna I, Gill, Peter M W, Head-Gordon, Martin

“…Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by…”
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Molecular dynamics simulations of vinyl ester resin monomer interactions with a pristine vapor-grown carbon nanofiber and their implications for composite interphase formation by Nouranian, Sasan, Jang, Changwoon, Lacy, Thomas E., Gwaltney, Steven R., Toghiani, Hossein, Pittman, Charles U.

“…A molecular dynamics simulation study was performed to investigate the role of liquid vinyl ester (VE) resin monomer interactions with the surface of pristine…”
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A thermodynamic analysis of hydrogen production by steam reforming of glycerol by Adhikari, Sushil, Fernando, Sandun, Gwaltney, Steven R., Filip To, S.D., Mark Bricka, R., Steele, Philip H., Haryanto, Agus

“…Steam reforming of glycerol for hydrogen production involves complex reactions. As a result, several intermediate byproducts are formed and end up in the…”
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Interatomic Potential for Hydrocarbons on the Basis of the Modified Embedded-Atom Method with Bond Order (MEAM-BO) by Mun, Sungkwang, Bowman, Andrew L, Nouranian, Sasan, Gwaltney, Steven R, Baskes, Michael I, Horstemeyer, Mark F

“…In this paper, we develop a new modified embedded atom method (MEAM) potential that includes the bond order (MEAM-BO) to describe the energetics of unsaturated…”
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Effect of graphene dispersion on the equilibrium structure and deformation of graphene/eicosane composites as surrogates for graphene/polyethylene composites: a molecular dynamics simulation by Chen, Shenghui, Lv, Qiang, Wang, Zhikun, Li, Chunling, Pittman, Charles U., Gwaltney, Steven R., Sun, Shuangqing, Hu, Songqing

“…Molecular dynamics simulations are used to investigate the effect of graphene dispersion on the equilibrium structure and deformation of graphene/eicosane…”
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Molecular dynamics simulations of oxidized vapor-grown carbon nanofiber surface interactions with vinyl ester resin monomers by Jang, Changwoon, Nouranian, Sasan, Lacy, Thomas E., Gwaltney, Steven R., Toghiani, Hossein, Pittman, Charles U.

“…Surface oxidation effects on the liquid vinyl ester (VE) monomer distributions near two oxidized vapor-grown carbon nanofiber (VGCNF) surfaces were studied…”
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Transformation of Triclosan by Fe(III)-Saturated Montmorillonite by Liyanapatirana, Chamindu, Gwaltney, Steven R, Xia, Kang

“…Abiotic transformation of triclosan (TCS) was investigated by incubating TCS with Fe(III)− and Na−montmorillonite at 40% relative humidity and room temperature…”
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Calculations of relative intensities of fragment ions in the MSMS spectra of a doubly charged penta-peptide by Pechan, Tibor, Gwaltney, Steven R

“…Currently, the tandem mass spectrometry (MSMS) of peptides is a dominant technique used to identify peptides and consequently proteins. The peptide…”
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