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2004

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Articles 2371 - 2400 of 4447

Full-Text Articles in Physical Sciences and Mathematics

Oral Rabies Vaccine (Orv) Bait Uptake By Striped Skunks: Preliminary Results, Susan M. Jojola, Stacie J. Robinson, Kurt C. Vercauteren Feb 2004

Oral Rabies Vaccine (Orv) Bait Uptake By Striped Skunks: Preliminary Results, Susan M. Jojola, Stacie J. Robinson, Kurt C. Vercauteren

United States Department of Agriculture Wildlife Services: Staff Publications

Aerial delivery of rabies vaccine-laden bait is effective and efficient for large-scale vaccination of wildlife. Oral rabies vaccine (ORV) contained in a sachet (or blister pack) inside baits that serve as the mode of delivery currently are used for orally immunizing foxes, raccoons, and coyotes. The technique remains in the vaccine-development stage for oral immunization of skunks. Since skunks are a major vector of the rabies virus, concurrent development of a bait that is sufficiently attractive to skunks would facilitate an immediate mode of delivery once a vaccine is developed. We ran a palatability experiment with different shapes and flavors …


U.S. Law Of The Sea Cruise To Map The Foot Of The Slope And 2500-M Isobath Of The U.S. Arctic Ocean Margin, Barrow To Barrow. Cruise Report, Larry A. Mayer Feb 2004

U.S. Law Of The Sea Cruise To Map The Foot Of The Slope And 2500-M Isobath Of The U.S. Arctic Ocean Margin, Barrow To Barrow. Cruise Report, Larry A. Mayer

Center for Coastal and Ocean Mapping

U.S. Law of the Sea cruise to map the foot of the slope and 2500-m isobath of the US Arctic Ocean margin

CRUISES HE-0302

August 30 to September 11, 2003

Barrow, AK to Barrow, AK


Non-Adiabatic Perturbations From Single-Field Inflation, Christian Armendariz-Picon Feb 2004

Non-Adiabatic Perturbations From Single-Field Inflation, Christian Armendariz-Picon

Physics - All Scholarship

If the inflaton decays into several components during reheating, and if the corresponding decay rates are functions of spacetime-dependent quantities, it is possible to generate entropy perturbations after a stage of single-field inflation. In this paper, I present a simple toy example that illustrates this possibility. In the example, the decay rates of the inflaton into ``matter'' and ``radiation'' are different functions of the total energy density. In particular cases, one can exactly solve the equations of motion both for background and perturbations in the long-wavelength limit, and show that entropy perturbations do indeed arise. Beyond these specific examples, I …


Keyjacking: The Surprising Insecurity Of Client-Side Ssl, John Marchesini, S W. Smith, Meiyuan Zhao Feb 2004

Keyjacking: The Surprising Insecurity Of Client-Side Ssl, John Marchesini, S W. Smith, Meiyuan Zhao

Computer Science Technical Reports

In theory, PKI can provide a flexible and strong way to authenticate users in distributed information systems. In practice, much is being invested in realizing this vision via client-side SSL and various client keystores. However, whether this works depends on whether what the machines do with the private keys matches what the humans think they do: whether a server operator can conclude from an SSL request authenticated with a user's private key that the user was aware of and approved that request. Exploring this vision, we demonstrate via a series of experiments that this assumption does not hold with standard …


Bond Breaking And Temporary Anion States In Uracil And Halouracils: Implications For The Dna Bases, Adam M. Scheer, Kayvan Aflatooni, Gordon A. Gallup, Paul Burrow Feb 2004

Bond Breaking And Temporary Anion States In Uracil And Halouracils: Implications For The Dna Bases, Adam M. Scheer, Kayvan Aflatooni, Gordon A. Gallup, Paul Burrow

Paul Burrow Publications

Low energy electrons are capable of breaking bonds in gas phase DNA bases by means of the dissociative electron attachment process.With the aid of new total scattering data in the halouracils and input from quantum chemical calculations, we describe the dipole bound and valence anion states in these compounds and present assignments for the two types of structure appearing in the cross sections. A clear distinction between the two mechanisms for bond breaking is necessary for an understanding of electron induced damage to DNA.


Nondipole Effects In Photo-Double-Ionization Of He By A Vuv Photon, Andrei Y. Istomin, N. L. Manakov, A. V. Meremianin, Anthony F. Starace Feb 2004

Nondipole Effects In Photo-Double-Ionization Of He By A Vuv Photon, Andrei Y. Istomin, N. L. Manakov, A. V. Meremianin, Anthony F. Starace

Department of Physics and Astronomy: Faculty Publications

We present a dynamical model-independent, ab initio parametrization of the quadrupole transition amplitude for photo-double-ionization of He. An asymmetry of the triple differential cross section induced by the nondipole corrections is discussed and shown to be significant even for an excess energy as low as 80 eV. We provide predictions for two different kinds of experiments in which nondipole effects should be observable with current experimental capabilities.


Azimuthal Anisotropy At The Relativistic Heavy Ion Collider: The First And Fourth Harmonics, Star Collaboration, T.D. Gutierrez Feb 2004

Azimuthal Anisotropy At The Relativistic Heavy Ion Collider: The First And Fourth Harmonics, Star Collaboration, T.D. Gutierrez

Physics

We report the first observations of the first harmonic (directed flow, v1) and the fourth harmonic (v4), in the azimuthal distribution of particles with respect to the reaction plane in Au+Au collisions at the BNL Relativistic Heavy Ion Collider (RHIC). Both measurements were done taking advantage of the large elliptic flow (v2) generated at RHIC. From the correlation of v2 with v1 it is determined that v2 is positive, or in-plane. The integrated v4 is about a factor of 10 smaller than v2. For the sixth (v6 …


Southern Great Basin Seismic Network Operations, David Von Seggern, James N. Brune, Rasool Anooshehpoor, Drew Coleman, Don Baepler, Amy J. Smiecinski Feb 2004

Southern Great Basin Seismic Network Operations, David Von Seggern, James N. Brune, Rasool Anooshehpoor, Drew Coleman, Don Baepler, Amy J. Smiecinski

Publications (YM)

QAP-3.0 (Scientific Investigation Control) of the University and Community College System of Nevada (UCCSN) Quality Assurance (QA) program requires that, prior to initiating work, a Scientific Investigation Plan (SIP) must be prepared and approved. This SIP is intended to cover the seismic monitoring task performed by the Nevada Seismological Laboratory (NSL). The purpose of this SIP is to describe the high-level planning for the overall task such that it can be referred to by individual scientific notebooks. Due to the continuation nature of this task, this SIP contains language that may be considered generic so that new subtasks …


Reasoning And Learning With Imperfect Casebases: An Agent Perspective With An Expert Model, Leen-Kiat Soh Feb 2004

Reasoning And Learning With Imperfect Casebases: An Agent Perspective With An Expert Model, Leen-Kiat Soh

CSE Technical Reports

Traditionally, case-based reasoning (CBR) (e.g., Watson and Marir 1994) assumes that the cases in the casebase are correct, useful in both time and space. Otherwise, the cases would not have been stored in the casebase in the first place. Cases are supposed to be useful in guiding us to a successful solution, or in preventing us from repeating the same failure.


Multiple Imputation For Interval Censored Data With Auxiliary Variables, Chiu-Hsieh Hsu, Jeremy Taylor, Susan Murray Feb 2004

Multiple Imputation For Interval Censored Data With Auxiliary Variables, Chiu-Hsieh Hsu, Jeremy Taylor, Susan Murray

The University of Michigan Department of Biostatistics Working Paper Series

We propose a nonparametric multiple imputation scheme, NPMLE imputation, for the analysis of interval censored survival data. Features of the method are that it converts interval-censored data problems to complete data or right censored data problems to which many standard approaches can be used, and the measures of uncertainty are easily obtained. In addition to the event time of primary interest, there are frequently other auxiliary variables that are associated with the event time. For the goal of estimating the marginal survival distribution, these auxiliary variables may provide some additional information about the event time for the interval censored observations. …


Individualized Predictions Of Disease Progression Following Radiation Therapy For Prostate Cancer., Jeremy Taylor, Menggang Yu, Howard M. Sandler Feb 2004

Individualized Predictions Of Disease Progression Following Radiation Therapy For Prostate Cancer., Jeremy Taylor, Menggang Yu, Howard M. Sandler

The University of Michigan Department of Biostatistics Working Paper Series

Background: Following treatment for localized prostate cancer, men are monitored with serial PSA measurements. Refining the predictive value of post-treatment PSA determinations may add to clinical management and we have developed a model that predicts for an individual patient future PSA values and estimates the time to future clinical recurrence.

Methods: Data from 934 patients treated for prostate cancer between 1987 and 2000 were used to develop a comprehensive statistical model to fit the clinical recurrence events and pattern of PSA data. A logistic regression model was used for the probability of cure, non-linear hierarchical mixed models were used for …


Piecewise Constant Cross-Ratio Estimation For Association In Bivariate Survival Data With Application To Studying Markers Of Menopausal Transition, Bin Nan, Xihong Lin, Lynda D. Lisabet, Sioban Harlow Feb 2004

Piecewise Constant Cross-Ratio Estimation For Association In Bivariate Survival Data With Application To Studying Markers Of Menopausal Transition, Bin Nan, Xihong Lin, Lynda D. Lisabet, Sioban Harlow

The University of Michigan Department of Biostatistics Working Paper Series

A question of significant interest in female reproductive aging is to identify bleeding criteria for the menopausal transition. Although various bleeding criteria, or markers, have been proposed for the menopausal transition, their validity has not been adequately examined. The Tremin Trust data are collected from a long-term cohort study that followed a group of women throughout their whole reproductive life, and provide a unique opportunity for assessing the association between age at onset of a bleeding marker and age onset of menopause. Formal statistical analysis of this dependence is challenging give the fact that both the marker event and menopause …


Oxygen In Open Cluster Dwarfs: Pleiades And M34, Simon C. Schuler, Jeremy R. King, L M. Hobbs, Marc H. Pinsonneault Feb 2004

Oxygen In Open Cluster Dwarfs: Pleiades And M34, Simon C. Schuler, Jeremy R. King, L M. Hobbs, Marc H. Pinsonneault

Publications

We analyze the high-excitation O I lambda7774 triplet in high-resolution, moderate signal-to-noise ratio spectra of 15 Pleiades and eight M34 open cluster dwarfs over the effective temperature range of 5048-6172 K. Relative O abundances have been derived using model atmospheres interpolated from four different sets of ATLAS9 grids. In contrast to existing non-LTE (NLTE) predictions, a dramatic increase in the O I triplet abundance with decreasing temperature is seen for both clusters, regardless of the atmospheric model. S I abundances of three Pleiades stars derived from the high-excitation lambda6053 feature mimic the O I abundance behavior. O abundances have also …


Coyotes (Canis Latrans) Are Definitive Hosts Of Neospora Caninum, Luis F.P. Gondim, Milton M. Mcallister, William C. Pitt, Doris E. Zemlicka Feb 2004

Coyotes (Canis Latrans) Are Definitive Hosts Of Neospora Caninum, Luis F.P. Gondim, Milton M. Mcallister, William C. Pitt, Doris E. Zemlicka

United States Department of Agriculture Wildlife Services: Staff Publications

Four captive-raised coyote pups consumed tissues from Neospora caninum-infected calves. Feces were examined from 4 days before to 28 days after infection. One pup shed N. caninum-like oocysts, which tested positive for N. caninum and negative for Hammondia heydorni using PCR tests. Coyotes are the second discovered definitive host of N. caninum, after dogs. In North America, the expanding coyote ranges and population increase the probability of contact with domestic livestock. To reduce the risk of transmission of N. caninum to intensively farmed cattle, we recommend protection of feedstuffs using canid-proof fences, and careful disposal of dead …


Individual Prediction In Prostate Cancer Studies Using A Joint Longitudinal-Survival-Cure Model, Menggang Yu, Jeremy Taylor, Howard M. Sandler Feb 2004

Individual Prediction In Prostate Cancer Studies Using A Joint Longitudinal-Survival-Cure Model, Menggang Yu, Jeremy Taylor, Howard M. Sandler

The University of Michigan Department of Biostatistics Working Paper Series

For monitoring patients treated for prostate cancer, Prostate Specific Antigen (PSA) is measured periodically after they receive treatment. Increases in PSA are suggestive of recurrence of the cancer and are used in making decisions about possible new treatments. The data from studies of such patients typically consist of longitudinal PSA measurements, censored event times and baseline covariates. Methods for the combined analysis of both longitudinal and survival data have been developed in recent years, with the main emphasis being on modeling and estimation. We analyze data from a prostate cancer study that has been extended by adding a mixture structure …


Substituted Pentacenes And Electronic Devices Made With Substituted Pentacenes, John E. Anthony, David L. Eaton, Sean Parkin Feb 2004

Substituted Pentacenes And Electronic Devices Made With Substituted Pentacenes, John E. Anthony, David L. Eaton, Sean Parkin

Chemistry Faculty Patents

Novel substituted pentacenes and electronic devices made with those substituted pentacenes are disclosed.


Magnetoelastic Sensor For Characterizing Properties Of Thin-Film/Coatings, Leonidas G. Bachas, Gary Barrett, Craig A. Grimes, Dimitris Kouzoudis, Stephan Schmidt Feb 2004

Magnetoelastic Sensor For Characterizing Properties Of Thin-Film/Coatings, Leonidas G. Bachas, Gary Barrett, Craig A. Grimes, Dimitris Kouzoudis, Stephan Schmidt

Chemistry Faculty Patents

An apparatus for determining elasticity characteristics of a thin-film layer. The apparatus comprises a sensor element having a base magnetostrictive element at least one surface of which is at least partially coated with the thin-film layer. The thin-film layer may be of a variety of materials (having a synthetic and/or bio-component) in a state or form capable of being deposited, manually or otherwise, on the base element surface, such as by way of eye-dropper, melting, dripping, brushing, sputtering, spraying, etching, evaporation, dip-coating, laminating, etc. Among suitable thin-film layers for the sensor element of the invention are fluent bio-substances, thin-film deposits …


Human Glutaminyl Cyclase And Bacterial Zinc Aminopeptidase Share A Common Fold And Active Site, Rachell E. Booth, Simon C. Lovell, Stephanie A. Misquitta, Robert C. Bateman Jr. Feb 2004

Human Glutaminyl Cyclase And Bacterial Zinc Aminopeptidase Share A Common Fold And Active Site, Rachell E. Booth, Simon C. Lovell, Stephanie A. Misquitta, Robert C. Bateman Jr.

Faculty Publications

Background: Glutaminyl cyclase (QC) forms the pyroglutamyl residue at the amino terminus of numerous secretory peptides and proteins. We previously proposed the mammalian QC has some features in common with zinc aminopeptidases. We now have generated a structural model for human QC based on the aminopeptidase fold (pdb code 1AMP) and mutated the apparent active site residues to assess their role in QC catalysis.

Results: The structural model proposed here for human QC, deposited in the protein databank as 1MOI, is supported by a variety of fold prediction programs, by the circular dichroism spectrum, and by the presence …


Reply To Comment By R. Bousquet Et Al. On “Subduction Factory: 1. Theoretical Mineralogy, Densities, Seismic Wave Speeds And H2O Contents”, Bradley R. Hacker, Geoffrey A. Abers, Simon M. Peacock, Scott Joshnston Feb 2004

Reply To Comment By R. Bousquet Et Al. On “Subduction Factory: 1. Theoretical Mineralogy, Densities, Seismic Wave Speeds And H2O Contents”, Bradley R. Hacker, Geoffrey A. Abers, Simon M. Peacock, Scott Joshnston

Physics

No abstract provided.


Linear Modeling Of Blackbird Populations Breeding In Central North America, H. Jeffrey Homan, Linda B. Penry, George M. Linz Feb 2004

Linear Modeling Of Blackbird Populations Breeding In Central North America, H. Jeffrey Homan, Linda B. Penry, George M. Linz

United States Department of Agriculture Wildlife Services: Staff Publications

Accurate estimates of blackbird populations are needed to develop and assess management programs to reduce blackbird damage to sunflower. Our objective was to use North American Breeding Bird Survey (BBS) indices to estimate the total blackbird population causing sunflower damage in North Dakota, South Dakota, and Minnesota.


Evaluation Of Registered Sunflower Insecticides As Candidate Blackbird Repellents, George M. Linz, Anthony A. Slowik, Linda B. Penry, H. Jeffrey Homan Feb 2004

Evaluation Of Registered Sunflower Insecticides As Candidate Blackbird Repellents, George M. Linz, Anthony A. Slowik, Linda B. Penry, H. Jeffrey Homan

United States Department of Agriculture Wildlife Services: Staff Publications

Blackbird damage to ripening sunflower is forcing some growers to plant alternative, albeit less profitable, crops. Currently, only Bird Shield® (a.i., methyl anthranilate) is registered as a bird repellent on ripening sunflower. However, field experiments with Bird Shield showed no consistent differences in damage levels between treated and untreated plots. During September and October 2003, we screened five insecticide formulations for feeding repellency using individually caged red-winged blackbirds. The tested insecticides are registered and currently available for use on ripening sunflower. They were Asana® XL, Baythroid® 2, Lorsban®-4E, Scout X-Tra®, and Warrior® …


Mixture Models For Assessing Differential Expression In Complex Tissues Using Microarray Data, Debashis Ghosh Feb 2004

Mixture Models For Assessing Differential Expression In Complex Tissues Using Microarray Data, Debashis Ghosh

The University of Michigan Department of Biostatistics Working Paper Series

The use of DNA microarrays has become quite popular in many scientific and medical disciplines, such as in cancer research. One common goal of these studies is to determine which genes are differentially expressed between cancer and healthy tissue, or more generally, between two experimental conditions. A major complication in the molecular profiling of tumors using gene expression data is that the data represent a combination of tumor and normal cells. Much of the methodology developed for assessing differential expression with microarray data has assumed that tissue samples are homogeneous. In this article, we outline a general framework for determining …


New Species Of Eustomias (Teleostei: Stomiidae) From The Western North Atlantic, With A Review Of The Subgenus Neostomias, Tracey Sutton, Karsten E. Hartel Feb 2004

New Species Of Eustomias (Teleostei: Stomiidae) From The Western North Atlantic, With A Review Of The Subgenus Neostomias, Tracey Sutton, Karsten E. Hartel

Marine & Environmental Sciences Faculty Articles

A new species of the deep-sea dragonfish genus Eustomias is described from 14 specimens from the western North Atlantic. This species belongs to the subgenus Neostomias, which is defined principally by the presence of a single pectoral ray, plus one small rudimentary ray. It is unique among members of the subgenus in having a combination of characters that includes a short mental barbel, multiple proximal bulbs on the barbel main stem, and a unique terminal bulb morphology. Analysis of similar species warrants resurrection of Eustomias monodactylus, previously placed in synonymy with Eustomias filifer. A revised key to …


High Resolution Measurements Of Kinetic Energy Release Distributions Of Neon, Argon, And Krypton Cluster Ions Using A Three Sector Field Mass Spectrometer, K. Gluch, S. Matt-Leubner, L. Michalak, Olof E. Echt, A. Stamatovic, P. Scheier, T. D. Mark Feb 2004

High Resolution Measurements Of Kinetic Energy Release Distributions Of Neon, Argon, And Krypton Cluster Ions Using A Three Sector Field Mass Spectrometer, K. Gluch, S. Matt-Leubner, L. Michalak, Olof E. Echt, A. Stamatovic, P. Scheier, T. D. Mark

Physics & Astronomy

Using a newly constructed three sector field mass spectrometer (resulting in a BE1E2 field configuration) we have measured the kinetic energy release distributions of neon, argon, and krypton cluster ions. In the present study we used the first two sectors, B and E1, constituting a high resolution mass spectrometer, to select the parent ions in terms of mass, charge, and energy, and studied the decay of those ions in the third field free region. Due to the improved mass resolution we were able to extend earlier studies carried out with a two sector field machine, where an upper size limit …


U.S. Graduate Student Travel To The Second Agentlink European Agent Systems Summer School (Easss) 2000, Thomas A. Wagner Feb 2004

U.S. Graduate Student Travel To The Second Agentlink European Agent Systems Summer School (Easss) 2000, Thomas A. Wagner

University of Maine Office of Research Administration: Grant Reports

This award supports international travel for fifteen U.S. graduate students who would not otherwise be able to attend the Second AgentLink European Agent Systems Summer School being held in Saarbrucken, Germany, from August 14-18, 2000. AgentLink, Europe's ESPRIT-funded Network of Excellence for agent-based computing, organizes the school (http://www.agentlink.org). It is a world-class event that will bring together internationally recognized researchers in the area of autonomous agents and multi-agent systems to present introductory and advanced courses in the theoretical and practical aspects of agent-based computing. The objective of this award is to encourage and enable U.S. graduate students of outstanding merit …


Search For Pair Production Of Scalar Top Quarks In R-Parity Violating Decay Modes In Pp̅ Collisions At √S=1.8 Tev, Darin Acosta, Kenneth A. Bloom, Collider Detector At Fermilab Collaboration Feb 2004

Search For Pair Production Of Scalar Top Quarks In R-Parity Violating Decay Modes In Pp̅ Collisions At √S=1.8 Tev, Darin Acosta, Kenneth A. Bloom, Collider Detector At Fermilab Collaboration

Kenneth Bloom Publications

We present the results of a search for pair production of scalar top quarks (t̅1) in an R-Parity violating supersymmetry scenario in 106 pb-1 of pp̅ collisions at √s=1.8 TeV collected by the Collider Detector at Fermilab. In this mode each t̅1 decays into a τ lepton and a b quark. We search for events with two τ's, one decaying leptonically (e or µ) and one decaying hadronically, and two jets. No candidate events pass our final selection criteria. We set a 95% confidence level lower limit on the t̅1 mass at 122 GeV/ …


Proposal For No-Cost Extension And Re-Scope For Unlv Trp Project: Neutron Multiplicity Measurements For The Afci Program (Advanced Fuel Cycle Initiative), Denis Beller Feb 2004

Proposal For No-Cost Extension And Re-Scope For Unlv Trp Project: Neutron Multiplicity Measurements For The Afci Program (Advanced Fuel Cycle Initiative), Denis Beller

Transmutation Sciences Physics (TRP)

The U.S. Advanced Fuel Cycle Initiative (AFCI) is a program to develop economic and environmental methods to reduce the impact of waste from commercial nuclear fuel cycles. One concept for near-complete destruction of waste isotopes from used nuclear fuel is accelerator-driven transmutation. High-power accelerators would be used to produce high-energy charged particles, which then collide with heavy metal targets to create a cascade of neutrons. These neutrons then cause a nuclear chain reaction in subcritical systems. Fission neutrons then transmute fissile waste isotopes as well as other problematic isotopes such as technetium-99 and iodine-129. To design these systems, complex reactor …


Seagrass Monitoring In Old Tampa Bay (Task C), J. O. R. Johansson, W. M. Avery Feb 2004

Seagrass Monitoring In Old Tampa Bay (Task C), J. O. R. Johansson, W. M. Avery

Reports

The seagrass monitoring program coincided with the Old Tampa Bay water quality program, also a technical element of the seagrass restoration strategy project. The primary objective of the seagrass monitoring project was to establish baseline seagrass characteristics in the selected study areas. In addition, the measured seagrass characteristics were to be examined for year-to-year variations, potential relationships with water quality parameters, and also if possible, for relationships with results from other technical elements included in the wide encompassing seagrass restoration strategy project.


Cubic : Bulk Thermoelectric Materials With High Figure Of Merit, Kuei Hsu, Sim Loo, Fu Guo, Wei Chen, Jeffrey Dyck, Cterid Uher, Tim Hogan, E. Polychroniadis, Mercouri Kanatzidis Feb 2004

Cubic : Bulk Thermoelectric Materials With High Figure Of Merit, Kuei Hsu, Sim Loo, Fu Guo, Wei Chen, Jeffrey Dyck, Cterid Uher, Tim Hogan, E. Polychroniadis, Mercouri Kanatzidis

Jeffrey Dyck

The conversion of heat to electricity by thermoelectric devices may play a key role in the future for energy production and utilization. However, in order to meet that role, more efficient thermoelectric materials are needed that are suitable for high-temperature applications. We show that the material system may be suitable for this purpose. With m = 10 and 18 and doped appropriately, n-type semiconductors can be produced that exhibit a high thermoelectric figure of merit of ~2.2 at 800 kelvin. In the temperature range 600 to 900 kelvin, the material is expected to outperform all reported bulk thermoelectrics, thereby earmarking …


Extending The Oniom Integrated Mo/Mo Approach To Hydrogen Bonding In Biologic Systems: Serine-Water And Threonine-Water Dimers, Brian W. Hopkins, Gregory S. Tschumper Feb 2004

Extending The Oniom Integrated Mo/Mo Approach To Hydrogen Bonding In Biologic Systems: Serine-Water And Threonine-Water Dimers, Brian W. Hopkins, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

A series of two-layer ONIOM (MO:MO) methods have been systematically applied to two biologically important hydrogen-bonded dimers. Single conformations of the serine-water dimer and of the threonine-water dimer were optimized with the MP2 technique and a DZP++ basis set. The counterpoise corrected and uncorrected dissociation energies of the dimers were then computed with RHF, B3LYP, MP2, and CCSD(T) electronic structure techniques with 3-21G, 6-31+G(d), and DZP++ basis sets as well as every possible two-layer ONIOM permutation using either CCSD(T)/DZP++ or MP2/DZP++ as the high-level method. To judge the performance of each technique, the data are compared to results obtained with …