Browsing by Subject "energy"
Now showing items 1-20 of 25
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Additional studies of the probability that the events with a superjet observed by CDF are consistent with the SM prediction
(2002)In the IV+2, 3 jet data collected by Collider Detector at Fermilab during the 1992-1995 Fermilab collider run, 13 events were observed to contain a superjet when 4.4 × 0.6 events are expected. A previous article detailed ...
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Binding free energies and free energy components from molecular dynamics and Poisson-Boltzmann calculations. Application to amino acid recognition by aspartyl-tRNA synthetase
(2001)Specific amino acid binding by aminoacyl-tRNA synthetases (aaRS) is necessary for correct translation of the genetic code. Engineering a modified specificity into aminoacyl-tRNA synthetases has been proposed as a means to ...
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Charged jet evolution and the underlying event in proton-antiproton collisions at 1.8 TeV
(2002)The growth and development of "charged particle jets" produced in proton-antiproton collisions at 1.8 TeV are studied over a transverse momentum range from 0.5 GeV/c to 50 GeV/c. A variety of leading (highest transverse ...
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Crystal/glass phase change in KSb5S8 studied through thermal analysis techniques
(2004)The reversible crystal-glass and glass-crystal transitions discovered in KSb5S8 were studied in detail with nonisothermal scanning calorimetry techniques. When cooled, molten KSb5S8 becomes a metastable glass, which can ...
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Dielectric relaxation in an enzyme active site: Molecular dynamics simulations interpreted with a macroscopic continuum model
(2001)Dielectric relaxation plays an important role in many chemical processes in proteins, including acid-base titration, ligand binding, and charge transfer reactions. Its complexity makes experimental characterization difficult, ...
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Effects of monovalent anions of the Hofmeister series on DPPC lipid bilayers part II: Modeling the perpendicular and lateral equation-of-state
(2007)The effects of Hofmeister anions on the perpendicular and lateral equation-of-state (EOS) of the dipalmitoylphosphatidylcholine lamellar phase discussed in the companion article are here examined using appropriate free ...
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Electron affinities of a homologous series of tertiary alkyl radicals and their C-H bond dissociation energies (BDEs)
(2009)Heats of formation have been derived from G3(MP2)//B3LYP and G3MP2B3(+) atomization energies for tert-butyl radical (6R), cubyl radical, bicyclooctyl radical (1R), and tricyclo[3.3.n.03,7]alk-3(7)-yl (n=0-3, 2R-5R) radicals, ...
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Free energy simulations come of age: Protein-ligand recognition
(2002)In recent years, molecular dynamics simulations of biomolecular free energy differences have benefited from significant methodological advances and increased computer power. Applications to molecular recognition provide ...
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Fronts in a piecewise linear Schrödinger equation
(2002)We examine the conditions that are necessary for the appearance of fronts as solutions of nonlinear Schrödinger-like equations. We show that fronts can appear even when the potential in these equations has only one minimum. ...
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Glycogen phosphorylase inhibitors: A free energy perturbation analysis of glucopyranose spirohydantoin analogues
(2005)GP catalyzes the phosphorylation of glycogen to Glc-1-P. Because of its fundamental role in the metabolism of glycogen, GP has been the target for a systematic structure-assisted design of inhibitory compounds, which could ...
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Halogen derivatives of m-phenylene(carbeno)nitrene: A switch in ground-state multiplicity
(2002)m-Phenylene-coupled carbenonitrenes [(3-nitrenophenyl)methylene (2-H), (3-nitrenophenyl)fluoromethylene (2-F), (3-nitrenophenyl)chloromethylene (2-Cl), (3-nitrenophenyl)bromomethylene (2-Br)] have been investigated ...
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Highly efficient spin filtering of ballistic electrons
(2004)Spin dependent electron transport in hybrid Au/Co/Cu/NiFe/n-GaAs spin valve Schottky barrier structures was investigated using photoexcitation at various wavelengths. For excitation with the photon energy well above the ...
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Measurement of dσ/dy for high mass Drell-Yan e+e- pairs from pp̄ collisions at √s = 1.8 TeV
(2001)
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Oligoacetic acid characterization by isocratic and linear salt gradient anion-exchange chromatography
(2001)A homologous series of four oligomers of acetic acid (namely acetic acid, succinic acid, tricarballylic acid, and tetracarboxylic acid) is characterized using isocratic and linear salt gradient anion-exchange chromatography. ...
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p-phenylenecarbenonitrene and its halogen derivatives: How does resonance interaction between a nitrene and a carbene center affect the overall electronic configuration?
(2001)A series of para-conjugatively coupled phenylenecarbenonitrenes {(4-nitrenophenyl)methylene (3a), (4-nitrenophenyl)fluoromethylene (3b), (4-nitrenophenyl)chloromethylene (3c), and (4-nitrenophenyl)bromomethylene (3d)} were ...
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Phenyl radical, cation, and anion. The triplet-singlet gap and higher excited states of the phenyl cation
(1997)High-level ab initio molecular orbital calculations have been carried out for the phenyl cation (1), the phenyl radical (2), and the phenyl anion (3). Our best estimate for the heat of formation (ΔH(f298)) of the phenyl ...
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Proton binding to proteins: A free-energy component analysis using a dielectric continuum model
(2005)Proton binding plays a critical role in protein structure and function. We report pKa calculations for three aspartates in two proteins, using a linear response approach, as well as a "standard" Poisson-Boltzmann approach. ...
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Search for anomalous production of diphoton events with missing transverse energy at CDF and limits on gauge-mediated supersymmetry-breaking models
(2005)We present the results of a search for anomalous production of diphoton events with large missing transverse energy using the Collider Detector at Fermilab. In 202 pb -1 of pp̄ collisions at √s = 1.96 TeV we observe no ...