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Articles 1 - 28 of 28
Full-Text Articles in Physical Sciences and Mathematics
Recent Advances In Quantum Chemical Predictions Of The Atmospheric Reactivity Of Criegee Intermediates, Keith Kuwata
Recent Advances In Quantum Chemical Predictions Of The Atmospheric Reactivity Of Criegee Intermediates, Keith Kuwata
Keith Kuwata
No abstract provided.
The Dape-Encoded N-Succinyl-L,L-Diaminopimelic Acid Desuccinylase From Haemophilus Influenzae Contains Two Active-Site Histidine Residues, Danuta M. Gillner, David L. Bienvenue, Boguslaw P. Nocek, Andzrej Joachimiak, Vincentos Zachary, Brian Bennett, Richard C. Holz
The Dape-Encoded N-Succinyl-L,L-Diaminopimelic Acid Desuccinylase From Haemophilus Influenzae Contains Two Active-Site Histidine Residues, Danuta M. Gillner, David L. Bienvenue, Boguslaw P. Nocek, Andzrej Joachimiak, Vincentos Zachary, Brian Bennett, Richard C. Holz
Richard C. Holz
The catalytic and structural properties of the H67A and H349A dapE-encoded N-succinyl-l,l-diaminopimelic acid desuccinylase (DapE) from Haemophilus influenzae were investigated. On the basis of sequence alignment with the carboxypeptidase from Pseudomonas sp. strain RS-16, both H67 and H349 were predicted to be Zn(II) ligands. The H67A DapE enzyme exhibited a decreased catalytic efficiency (180-fold) compared with wild-type (WT) DapE towards N-succinyldiaminopimelic acid. No catalytic activity was observed for H349A under the experimental conditions used. The electronic paramagnetic resonance (EPR) and electronic absorption data indicate that the Co(II) ion bound to H349A-DapE is analogous to that of WT DapE after the …
The Analysis Of Muonium Hyperfine Interaction Measurements Of Thermal Rate Constants For Addition Reactions, Ronald Duchovic, A Wagner, R Turner, D Garner, D Fleming
The Analysis Of Muonium Hyperfine Interaction Measurements Of Thermal Rate Constants For Addition Reactions, Ronald Duchovic, A Wagner, R Turner, D Garner, D Fleming
Ronald J. Duchovic
A new model is developed for the analysis of muon spin relaxation (mu-SR) measurements of muonium (Mu) reaction rates with other chemical species. The kinetics component of the model is specifically developed for addition reactions but can be extended to direct reactions. The polarization component of the model assumes that the adduct formed possesses a single, effective spin precession frequency. The complete model is solved to obtain an analytic expression for the mu-SR signal as a function of time. Both a time-ordered sequence method and a Boltzmann spin equation method give equivalent solutions. These solutions are analyzed under various kinetic …
Understanding Life: Perspectives From Physical, Organic, And Biological Chemistry, Ronald Duchovic
Understanding Life: Perspectives From Physical, Organic, And Biological Chemistry, Ronald Duchovic
Ronald J. Duchovic
No abstract provided.
Connecting Scholarship And Social Responsibility, Ronald Duchovic
Connecting Scholarship And Social Responsibility, Ronald Duchovic
Ronald J. Duchovic
No abstract provided.
The Potlib Library Of Potential Energy Functions And A New Global Analytic Pes For The H + O2 Reaction, Ronald Duchovic
The Potlib Library Of Potential Energy Functions And A New Global Analytic Pes For The H + O2 Reaction, Ronald Duchovic
Ronald J. Duchovic
No abstract provided.
Mustard Gas: Its Pre-World War I History, Ronald Duchovic, Joel Vilensky
Mustard Gas: Its Pre-World War I History, Ronald Duchovic, Joel Vilensky
Ronald J. Duchovic
No abstract provided.
Erratum: Theoretical Characterization Of The Potential Energy Surface For H + O2 Ho2* Oh + O. Iii. Computed Points To Define A Global Potential Energy Surface, S Walch, Ronald Duchovic
Erratum: Theoretical Characterization Of The Potential Energy Surface For H + O2 Ho2* Oh + O. Iii. Computed Points To Define A Global Potential Energy Surface, S Walch, Ronald Duchovic
Ronald J. Duchovic
No abstract provided.
A Quasiclassical Trajectory Study Of The Reaction H + O2 Oh + O With The O2 Reagent Vibrationally Excited, Ronald Duchovic, Marla Parker
A Quasiclassical Trajectory Study Of The Reaction H + O2 Oh + O With The O2 Reagent Vibrationally Excited, Ronald Duchovic, Marla Parker
Ronald J. Duchovic
No abstract provided.
[Erratum] A Correction To The Potlib Library Described In "Potlib 2001: A Potential Energy Surface Library For Chemical Systems": [Computer Physics Communications 144 (2002) 169-187], Ronald Duchovic
Ronald J. Duchovic
No abstract provided.
Venus96: A General Chemical Dynamics Computer Program, W Hase, Ronald Duchovic, X Hu, A Komornicki, K Lim, D-H Lu, G Peslherbe, K Swamy, S Vande Linde, A.J Varandas, H Wang, R Wolf
Venus96: A General Chemical Dynamics Computer Program, W Hase, Ronald Duchovic, X Hu, A Komornicki, K Lim, D-H Lu, G Peslherbe, K Swamy, S Vande Linde, A.J Varandas, H Wang, R Wolf
Ronald J. Duchovic
No abstract provided.
The Fft Method For Determining Semiclassical Eigenvalues: Application To Asymmetric Top Rigid Rotors, Ronald Duchovic, G Schatz
The Fft Method For Determining Semiclassical Eigenvalues: Application To Asymmetric Top Rigid Rotors, Ronald Duchovic, G Schatz
Ronald J. Duchovic
A Fourier transform method for calculating action variables and semiclassical eigenvalues in molecules starting from Cartesian coordinates and momenta is developed and applied to the determination of rotational semiclassical eigenvalues for rigid asymmetric top molecules. The method involves calculating rotational actions by using Fourier representations of the symmetric top action‐angle variables to express the integrals. The question of what is the optimum quantization axis is considered, and it is found that the same primitive semiclassical eigenvalues are obtained independent of which principal axis is used for quantization provided that the replacement J → J+ 1/2 is made. The replacement J …
The Potlib As A Means Of Disseminating Pess, Ronald Duchovic
The Potlib As A Means Of Disseminating Pess, Ronald Duchovic
Ronald J. Duchovic
No abstract provided.
A Global Analytic Pes For H + O2 Oh + O And The Potlib 2001 Library, Ronald Duchovic
A Global Analytic Pes For H + O2 Oh + O And The Potlib 2001 Library, Ronald Duchovic
Ronald J. Duchovic
No abstract provided.
Conventional Transition State Theory/Rice-Ramsperger-Kassel-Marcus Theory Calculations Of Thermal Termolecular Rate Coefficients For H(D) + O2 + M, Ronald Duchovic, J Pettigrew, B Welling, T Shipchandler
Conventional Transition State Theory/Rice-Ramsperger-Kassel-Marcus Theory Calculations Of Thermal Termolecular Rate Coefficients For H(D) + O2 + M, Ronald Duchovic, J Pettigrew, B Welling, T Shipchandler
Ronald J. Duchovic
Several ab initio studies have focused on the minimum energy path region of the hydroperoxyl potential energy surface (PES) [J. Chem. Phys. 88, 6273 (1988)] and the saddle point region for H‐atom exchange via a T‐shaped HO2 complex [J. Chem. Phys. 91, 2373 (1989)]. Further, the results of additional calculations [J. Chem. Phys. 94, 7068 (1991)] have been reported, which, when combined with the earlier studies, provide a global description (but not an analytic representation) of the PES for this reaction. In this work, information at the stationary points of theab initio PES is used within the framework of conventional …
Teaching Science To The Non-Science Major: An Interdisciplinary Approach, Ronald Duchovic, David Maloney, A Majumdar, R Manalis
Teaching Science To The Non-Science Major: An Interdisciplinary Approach, Ronald Duchovic, David Maloney, A Majumdar, R Manalis
Ronald J. Duchovic
No abstract provided.
Lessons Learned From An Interdisciplinary Course In Undergraduate Science, Ronald Duchovic
Lessons Learned From An Interdisciplinary Course In Undergraduate Science, Ronald Duchovic
Ronald J. Duchovic
This chapter discusses the team teaching of an interdisciplinary science course intended for non-science majors at IPFW. The course was taught by an interdisciplinary team of scientists and mathematicians (biology, chemistry, geosciences, mathematics, and physics) at IPFW in the early 1990s.
Theoretical Characterization Of The Minimum Energy Path For Hydrogen Atom Addition To N2: Implications For The Unimolecular Lifetime Of Hn2, S Walch, Ronald Duchovic, C Rohlfing
Theoretical Characterization Of The Minimum Energy Path For Hydrogen Atom Addition To N2: Implications For The Unimolecular Lifetime Of Hn2, S Walch, Ronald Duchovic, C Rohlfing
Ronald J. Duchovic
The minimum energy path (MEP) for the addition of a hydrogen atom to N2 is characterized in CASSCF/externally contracted CI calculations using a [4s3p2d1f/3s2p1d] ANO basis set, with additional single point calculations at the stationary points of the potential energy surface using a [5s4p3d2f/4s3p2s] ANO basis set. These calculations represent the most extensive set of ab initio calculations on HN2 completed to date, yielding a zero-point corrected barrier for HN2 dissociation of ?8.5 kcal mol-1. The lifetime of the HN2 species is estimated from the calculated geometries and energetics using both conventional transition state theory and a method which utilizes …
Structural Analysis Of Alpha-Fetoprotein (Afp)-Like Peptides With Anti-Breast-Cancer Properties, Berhane Temelso, Katherine Alser, Arianne Gauthier, Amber Palmer, George Shields
Structural Analysis Of Alpha-Fetoprotein (Afp)-Like Peptides With Anti-Breast-Cancer Properties, Berhane Temelso, Katherine Alser, Arianne Gauthier, Amber Palmer, George Shields
Berhane Temelso
The abundance of alpha-fetoprotein (AFP), a natural protein produced by the fetal yolk sac during pregnancy, correlates with lower incidence of estrogen receptor positive (ER+) breast cancer. The pharmacophore region of AFP has been narrowed down to a four amino acid (AA) region in the third domain of the 591 AA peptide. Our computational study focuses on a 4-mer segment consisting of the amino acids threonine-proline-valine-asparagine (TPVN). We have run replica exchange molecular dynamics (REMD) simulations and used 120 configurational snapshots from the total trajectory as starting configurations for quantum chemical calculations. We optimized structures using semiempirical (PM3, PM6, PM6-D2, …
Hydration Of The Bisulfate Ion: Atmospheric Implications, Devon Husar, Berhane Temelso, Alexa Ashworth, George Shields
Hydration Of The Bisulfate Ion: Atmospheric Implications, Devon Husar, Berhane Temelso, Alexa Ashworth, George Shields
Berhane Temelso
Using molecular dynamics configurational sampling combined with ab initio energy calculations, we determined the low energy isomers of the bisulfate hydrates. We calculated the CCSD(T) complete basis set (CBS) binding electronic and Gibbs free energies for 53 low energy isomers of HSO4–(H2O)n=1–6 and derived the thermodynamics of adding waters sequentially to the bisulfate ion and its hydrates. Comparing the HSO4–/H2O system to the neutral H2SO4/H2O cluster, water binds more strongly to the anion than it does to the neutral molecules. The difference in the binding thermodynamics of HSO4–/H2O and H2SO4/H2O systems decreases with increasing number of waters. The thermodynamics for …
Structures Of Cage, Prism, And Book Isomers Of Water Hexamer From Broadband Rotational Spectroscopy, Cristóbal Pérez, Matt Muckle, Daniel Zaleski, Nathan Seifert, Berhane Temelso, George Shields, Zbigniew Kisiel, Brooks Pate
Structures Of Cage, Prism, And Book Isomers Of Water Hexamer From Broadband Rotational Spectroscopy, Cristóbal Pérez, Matt Muckle, Daniel Zaleski, Nathan Seifert, Berhane Temelso, George Shields, Zbigniew Kisiel, Brooks Pate
Berhane Temelso
Theory predicts the water hexamer to be the smallest water cluster with a three-dimensional hydrogen-bonding network as its minimum energy structure. There are several possible low-energy isomers, and calculations with different methods and basis sets assign them different relative stabilities. Previous experimental work has provided evidence for the cage, book, and cyclic isomers, but no experiment has identified multiple coexisting structures. Here, we report that broadband rotational spectroscopy in a pulsed supersonic expansion unambiguously identifies all three isomers; we determined their oxygen framework structures by means of oxygen-18–substituted water (H218O). Relative isomer populations at different expansion conditions establish that the …
Quantum Mechanical Study Of Sulfuric Acid Hydration: Atmospheric Implications, Berhane Temelso, Thomas Morrell, Robert Shields, Marco Allodi, Elena Wood, Karl Kirschner, Thomas Castonguay, Kaye Archer, George Shields
Quantum Mechanical Study Of Sulfuric Acid Hydration: Atmospheric Implications, Berhane Temelso, Thomas Morrell, Robert Shields, Marco Allodi, Elena Wood, Karl Kirschner, Thomas Castonguay, Kaye Archer, George Shields
Berhane Temelso
The role of the binary nucleation of sulfuric acid in aerosol formation and its implications for global warming is one of the fundamental unsettled questions in atmospheric chemistry. We have investigated the thermodynamics of sulfuric acid hydration using ab initio quantum mechanical methods. For H2SO4(H2O)n where n = 1–6, we used a scheme combining molecular dynamics configurational sampling with high-level ab initio calculations to locate the global and many low lying local minima for each cluster size. For each isomer, we extrapolated the Møller–Plesset perturbation theory (MP2) energies to their complete basis set (CBS) limit and added finite temperature corrections …
Quantum Chemical Modeling Of Atmospheric Free Radical Production From Vinyl Hydroperoxides, Keith Kuwata
Quantum Chemical Modeling Of Atmospheric Free Radical Production From Vinyl Hydroperoxides, Keith Kuwata
Keith Kuwata
No abstract provided.
Phase-Morphology Map Of Polymer-Blend Thin Films Confined To Narrow Strips, Bi-Min Zhang Newby, R. Composto
Phase-Morphology Map Of Polymer-Blend Thin Films Confined To Narrow Strips, Bi-Min Zhang Newby, R. Composto
Bi-min Zhang Newby
Upon lateral confinement, a critical polymer-blend film at 200 degreesC has been directed to form tube, capsule, confined domain, and multiple domain configurations. A phase-morphology map is produced by varying the confinement width (W) and film thickness (h(0)), and interpreted using a single pore model. Using the known correlation length, capsule length, and W, the boundary, in terms of W/h(0), between configurations is predicted and found to be in good agreement with experiment. This morphology map has potential applications for microencapsulating drugs and self-assembled conducting wires.
Rotational And Hyperfine Analysis Of The E-X Electronic Transition Of Tao, Casey Christopher, Stephanie Lee, Francis Gwandu, Andrew Matsumoto, Benjamin Knurr, Thomas Mahle, Zachary Morrow, Thomas Varberg
Rotational And Hyperfine Analysis Of The E-X Electronic Transition Of Tao, Casey Christopher, Stephanie Lee, Francis Gwandu, Andrew Matsumoto, Benjamin Knurr, Thomas Mahle, Zachary Morrow, Thomas Varberg
Thomas D. Varberg
No abstract provided.
Copper-Binding Properties Of The Bir2 And Bir3 Domains Of The X-Linked Inhibitor Of Apoptosis Protein, Yiwen Liang, Patrick Ewing, Willem Laursen, Valerie Tripp, Subha Singh, Kathryn Splan
Copper-Binding Properties Of The Bir2 And Bir3 Domains Of The X-Linked Inhibitor Of Apoptosis Protein, Yiwen Liang, Patrick Ewing, Willem Laursen, Valerie Tripp, Subha Singh, Kathryn Splan
Kathryn E. Splan
No abstract provided.
Applications Of Bis(Trimethylsilyl)Acetylene In 1,2,3-Triazole Synthesis, G. Putka, Ronald Brisbois, J. Cutter, F. Gwandu, A. Johnson
Applications Of Bis(Trimethylsilyl)Acetylene In 1,2,3-Triazole Synthesis, G. Putka, Ronald Brisbois, J. Cutter, F. Gwandu, A. Johnson
Ronald Brisbois
No abstract provided.
The Electronic Spectrum Of Tantalum Hydride And Deuteride, Stephanie Lee, Casey Christopher, Kara Manke, Tyson Vervoort, Thomas Varberg
The Electronic Spectrum Of Tantalum Hydride And Deuteride, Stephanie Lee, Casey Christopher, Kara Manke, Tyson Vervoort, Thomas Varberg
Thomas D. Varberg
No abstract provided.