Search Results - "Jeremy Smith"

Biological Membrane Organization and Cellular Signaling by Cheng, Xiaolin, Smith, Jeremy C

“…To execute their many vital functions, cell membranes are highly organized. Here, we review how membrane structure shapes signal transduction across membranes…”
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Harvesting multiple electron–hole pairs generated through plasmonic excitation of Au nanoparticles by Kim, Youngsoo, Smith, Jeremy G., Jain, Prashant K.

“…Multi-electron redox reactions, although central to artificial photosynthesis, are kinetically sluggish. Amidst the search for synthetic catalysts for such…”
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The dynamics of single protein molecules is non-equilibrium and self-similar over thirteen decades in time by Hu, Xiaohu, Hong, Liang, Dean Smith, Micholas, Neusius, Thomas, Cheng, Xiaolin, Smith, Jeremy C.

“…Molecular dynamics simulations reveal the non-equilibrium nature of protein dynamics. Together with spectroscopy data, evidence for self-similar, fractal time…”
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Graphite Conjugation of a Macrocyclic Cobalt Complex Enhances Nitrite Electroreduction to Ammonia by Braley, Sarah E, Xie, Jiaze, Losovyj, Yaroslav, Smith, Jeremy M

“…This work reports on the generation of a graphite-conjugated diimine macrocyclic Co catalyst (GCC-CoDIM) that is assembled at o-quinone edge defects on…”
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Ensemble Docking in Drug Discovery by Amaro, Rommie E, Baudry, Jerome, Chodera, John, Demir, Özlem, McCammon, J Andrew, Miao, Yinglong, Smith, Jeremy C

“…Ensemble docking corresponds to the generation of an "ensemble" of drug target conformations in computational structure-based drug discovery, often obtained by…”
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Alkali Metal Ions Dictate the Structure and Reactivity of an Iron(II) Imido Complex by Gao, Yafei, Pink, Maren, Smith, Jeremy M

“…The presence of redox innocent metal ions has been proposed to modulate the reactivity of metal ligand multiple bonds; however, insight from structure/function…”
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How to Discover Antiviral Drugs Quickly by Parks, Jerry M, Smith, Jeremy C

“…Molecular-dynamics simulations together with virtual high-throughput screening provide a means of quick evaluation of existing drugs for antiviral activity…”
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Phenolic carbonyls undergo rapid aqueous photodegradation to form low-volatility, light-absorbing products by Smith, Jeremy D., Kinney, Haley, Anastasio, Cort

“…We investigated the aqueous photochemistry of six phenolic carbonyls - vanillin, acetovanillone, guaiacyl acetone, syringaldehyde, acetosyringone, and…”
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Locking out water at 100°C by Smith, Jeremy C.

“…We report that thermophilic proteins, present in organisms that live at high temperatures, denature at much higher temperatures compared with their mesophilic…”
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Enabling Nucleophilic Reactivity in High-Spin Fe(II) Imido Complexes: From Elementary Steps to Cooperative Catalysis by Gao, Yafei, Smith, Jeremy M.

“…ConspectusTransition metal complexes featuring an M═NR bond have received great attention as critical intermediates in the synthesis of nitrogen-containing…”
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Speed vs Accuracy: Effect on Ligand Pose Accuracy of Varying Box Size and Exhaustiveness in AutoDock Vina by Agarwal, Rupesh, Smith, Jeremy C.

“…Structure‐based virtual high‐throughput screening involves docking chemical libraries to targets of interest. A parameter pertinent to the accuracy of the…”
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Molecular-level driving forces in lignocellulosic biomass deconstruction for bioenergy by Petridis, Loukas, Smith, Jeremy C.

“…The plant cell wall biopolymers lignin, cellulose and hemicellulose are potential renewable sources of clean biofuels and high-value chemicals. However, the…”
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GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit by Pronk, Sander, Páll, Szilárd, Schulz, Roland, Larsson, Per, Bjelkmar, Pär, Apostolov, Rossen, Shirts, Michael R, Smith, Jeremy C, Kasson, Peter M, van der Spoel, David, Hess, Berk, Lindahl, Erik

“…Molecular simulation has historically been a low-throughput technique, but faster computers and increasing amounts of genomic and structural data are changing…”
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Sex steroid regulation of kisspeptin circuits by Smith, Jeremy T

“…Kisspeptin cells appear to be the "missing link," bridging the divide between levels of gonadal steroids and feedback control of gonadotropin-releasing hormone…”
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Simulation Analysis of the Temperature Dependence of Lignin Structure and Dynamics by Petridis, Loukas, Schulz, Roland, Smith, Jeremy C

“…Lignins are hydrophobic, branched polymers that regulate water conduction and provide protection against chemical and biological degradation in plant cell…”
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The role of kisspeptin neurons in reproduction and metabolism by Harter, Campbell J L, Kavanagh, Georgia S, Smith, Jeremy T

“…Kisspeptin is a neuropeptide with a critical role in the function of the hypothalamic–pituitary–gonadal (HPG) axis. Kisspeptin is produced by two major…”
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Four countries for science by Smith, Jeremy C.

“…A personal retrospect is given on four decades in science in four countries - the UK, France, Germany and the USA. Some historical observations are made…”
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Ensemble Docking in Drug Discovery: How Many Protein Configurations from Molecular Dynamics Simulations are Needed To Reproduce Known Ligand Binding? by Evangelista Falcon, Wilfredo, Ellingson, Sally R, Smith, Jeremy C, Baudry, Jerome

“…Ensemble docking in drug discovery or chemical biology uses dynamical simulations of target proteins to generate binding site conformations for docking…”
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Aqueous benzene-diols react with an organic triplet excited state and hydroxyl radical to form secondary organic aerosol by Smith, Jeremy D, Kinney, Haley, Anastasio, Cort

“…Chemical processing in atmospheric aqueous phases, such as cloud and fog drops, can play a significant role in the production and evolution of secondary…”
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Iron(II) Complexes of an Anionic Bis(ylide)diphenylborate Ligand by Gao, Yafei, Pink, Maren, Smith, Jeremy M

“…Double deprotonation of the salt [Ph2B­(PMe3)2]­[OTf] (1) provides access to a bis­(ylide)­diphenylborate ligand that is readily transferred in situ to…”
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