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Articles 1 - 11 of 11
Full-Text Articles in Physical Sciences and Mathematics
Continuous And Smooth Potential Energy Surface For Conductorlike Screening Solvation Model Using Fixed Points With Variable Areas, Peifeng Su, Hui Li
Continuous And Smooth Potential Energy Surface For Conductorlike Screening Solvation Model Using Fixed Points With Variable Areas, Peifeng Su, Hui Li
Chemistry Department: Faculty Publications
Rigorously continuous and smooth potential energy surfaces, as well as exact analytic gradients, are obtained for a conductorlike screening solvation model (CPCM, a variant of the general COSMO) with Hartree–Fock (RHF, ROHF, UHF, and MCSCF) and density functional theory (R-DFT, RO-DFT, and U-DFT) methods using a new tessellation scheme, fixed points with variable areas (FIXPVA). In FIXPVA, spheres centered at atoms are used to define the molecular cavity and surface. The surface of each sphere is divided into 60, 240, or 960 tesserae, which have positions fixed relative to the sphere center and areas scaled by switching functions of their …
Energy Decomposition Analysis Of Covalent Bonds And Intermolecular Interactions, Peifeng Su, Hui Li
Energy Decomposition Analysis Of Covalent Bonds And Intermolecular Interactions, Peifeng Su, Hui Li
Chemistry Department: Faculty Publications
An energy decomposition analysis method is implemented for the analysis of both covalent bonds and intermolecular interactions on the basis of single-determinant Hartree–Fock (HF) (restricted closed shell HF, restricted open shell HF, and unrestricted open shell HF) wavefunctions and their density functional theory analogs. For HF methods, the total interaction energy from a supermolecule calculation is decomposed into electrostatic, exchange, repulsion, and polarization terms. Dispersion energy is obtained from second-order Møller–Plesset perturbation theory and coupled-cluster methods such as CCSD and CCSD(T). Similar to the HF methods, Kohn–Sham density functional interaction energy is decomposed into electrostatic, exchange, repulsion, polarization, and dispersion …
Immobilization Method For Producing Active Α1-Acid Glycoprotein, David S. Hage, Hai Xuan
Immobilization Method For Producing Active Α1-Acid Glycoprotein, David S. Hage, Hai Xuan
Chemistry Department: Faculty Publications
A method and kit for immobilization of a glycoprotein. The method may include activating an affinity Support. The affinity Support may be activated by reacting the affinity Support with a compound that is reactive with one or more functional groups included within the glycoprotein. The method may also include oxidizing the glycoprotein in which oxidation conditions are selected to yield an oxidized glycoprotein that is biologically active and contains a Sufficient number of reactive aldehyde groups for coupling to a Support. For example, the oxidized glycoprotein may include five reactive aldehyde groups. In addition, the method may include reacting the …
A Multi-Step Nmr Screen For The Identification And Evaluation Of Chemical Leads For Drug Discovery, Kelly A. Mercier, Matthew D. Shortridge, Robert Powers
A Multi-Step Nmr Screen For The Identification And Evaluation Of Chemical Leads For Drug Discovery, Kelly A. Mercier, Matthew D. Shortridge, Robert Powers
Chemistry Department: Faculty Publications
A multi-step NMR based screening assay is described for identifying and evaluating chemical leads for their ability to bind a target protein. The multi-step NMR assay provides structure-related information while being an integral part of a structure based drug discovery and design program. The fundamental principle of the multi-step NMR assay is to combine distinct 1D and 2D NMR techniques, in such a manner, that the inherent strengths and weakness associated with each technique is complementary to each other in the screen. By taking advantage of the combined strengths of 1D and 2D NMR experiments, it is possible to minimize …
Anhydrous Fluoride Salts And Reagents And Methods For Their Production, Stephen G. Dimagno, Haoran Sun
Anhydrous Fluoride Salts And Reagents And Methods For Their Production, Stephen G. Dimagno, Haoran Sun
Chemistry Department: Faculty Publications
Anhydrous organic fluoride salts and reagents prepared by a method comprising the nucleophilic Substitution of a fluorinated aromatic or fluorinated unsaturated organic compound with a salt having the formula: [QnM]x+Ax- in an inert polar, aprotic solvent; wherein M is an atom capable of supporting a formal positive charge, the n groups Q are independently varied organic moieties, n is an integer such that the [QnM] carries at least one formal positive charge, x is an integer defining the number of formal positive charge(s), +, carried by the [QnM], A- …
Heterogeneous Conductorlike Solvation Model, Hui Li, Dejun Si
Heterogeneous Conductorlike Solvation Model, Hui Li, Dejun Si
Chemistry Department: Faculty Publications
A heterogeneous conductorlike solvation model (conductorlike screening model/conductorlike polarizable continuum model) that uses different local effective dielectrics for different portions of the solute cavity surface is implemented for quantum chemical Hartree–Fock and Kohn–Sham methods. A variational treatment is used to form the heterogeneous solvation operator, so a simple analytic expression of the energy gradients, which are vital for geometry optimization and molecular dynamics simulation, is derived and implemented. Using the new Fixed Points with Variable Areas surface tessellation scheme, continuous and smooth potential energy surfaces as well as analytic gradients are obtained for this heterogeneous model.
Techniques For Consecutive Tem And Atom Probe Tomography Analysis Of Nanowires, D. R. Diercks, B. P. Gorman, Chin Li Cheung, G. Wang
Techniques For Consecutive Tem And Atom Probe Tomography Analysis Of Nanowires, D. R. Diercks, B. P. Gorman, Chin Li Cheung, G. Wang
Chemistry Department: Faculty Publications
Nanowires show great promise for development in many technological applications including electronics, photonics, and displays . Due to the fine scale of nanowires, transmission electron microscopy (TEM) and atom probe tomography (APT) are among a limited number of techniques that can measure the crystallographic and chemical nature of these structures which ultimately define their performance.
Quantum Mechanical/Molecular Mechanical/Continuum Style Solvation Model: Linear Response Theory, Variational Treatment, And Nuclear Gradients, Hui Li
Chemistry Department: Faculty Publications
Linear response and variational treatment are formulated for Hartree–Fock (HF) and Kohn–Sham density functional theory (DFT) methods and combined discrete-continuum solvation models that incorporate self-consistently induced dipoles and charges. Due to the variational treatment, analytic nuclear gradients can be evaluated efficiently for these discrete and continuum solvation models. The forces and torques on the induced point dipoles and point charges can be evaluated using simple electrostatic formulas as for permanent point dipoles and point charges, in accordance with the electrostatic nature of these methods. Implementation and tests using the effective fragment potential (EFP, a polarizable force field) method and the …
Smooth Potential Energy Surface For Cavitation, Dispersion, And Repulsion Free Energies In Polarizable Continuum Model, Yali Wang, Hui Li
Smooth Potential Energy Surface For Cavitation, Dispersion, And Repulsion Free Energies In Polarizable Continuum Model, Yali Wang, Hui Li
Chemistry Department: Faculty Publications
The fixed points with variable areas [FIXPVA (Ref. 1)] tessellation scheme is used to obtain smooth potential energy surfaces for the cavitation Gcav, dispersion Gdis, and repulsion Grep free energies in the polarizable continuum model (PCM). It is shown that FIXPVA can reproduce the standard GEPOL (Ref. 4) results to within 1 kcal/mol.
A New Peroxide Fragmentation: Efficient Chemical Generation Of 1O2 In Organic Media, Patrick Dussault, Prasanta Ghorai
A New Peroxide Fragmentation: Efficient Chemical Generation Of 1O2 In Organic Media, Patrick Dussault, Prasanta Ghorai
Chemistry Department: Faculty Publications
Monoactivated derivatives of 1,1-dihydroperoxides undergo an unprecedented base-promoted fragmentation to efficiently generate singlet oxygen (1O2) in anhydrous organic solvents.
Steel Hull Corrosion Of Uss Arizona With Applications To Submerged Resources, D. L. Johnson, D. J. Medlin, M. A. Russell, D. L. Conlin, L. E. Murphy, J. D. Carr
Steel Hull Corrosion Of Uss Arizona With Applications To Submerged Resources, D. L. Johnson, D. J. Medlin, M. A. Russell, D. L. Conlin, L. E. Murphy, J. D. Carr
Chemistry Department: Faculty Publications
The USS Arizona Preservation project is a multi-year, interdisciplinary and cumulative effort with each discipline contributing to basic research required to make informed management decisions for long-term preservation. Three significant issues include: (1) USS Arizona is a grave site for 900 or more Navy and Marine personal lost with the USS Arizona when Japanese forces attacked Pearl Harbor on Dec 7, 1941. (2) Minimizing environmental hazard from a potential fuel oil release of an estimated 500,000 gallons remaining in fuel bunkers or compartment overheads. A cross section view of the ship and bunkers before and after the attack is shown …