146 research outputs found
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Computer simulation of protein solvation, hydrophobic mapping, and the oxygen effect in radiation biology
This is the final report of a three-year, Laboratory-Directed Research and Development project at the Los Alamos National Laboratory. Hydrophobic effects are central to the structural stability of biomolecules, particularly proteins, in solution but are not understood at a molecular level. This project developed a new theoretical approach to calculation of hydrophobic effects. This information theory approach can be implemented with experimental, including computer simulation-experimental, information. The new theory is consistent with, builds upon, and subsumes previous integral equation and scaled particle statistical thermodynamic modes of hydrophobic effects. the new theory is sufficiently simple to permit application directly to complex biomolecules in solution and to permit further expansion to incorporate more subtle effects
Self Consistent Molecular Field Theory for Packing in Classical Liquids
Building on a quasi-chemical formulation of solution theory, this paper
proposes a self consistent molecular field theory for packing problems in
classical liquids, and tests the theoretical predictions for the excess
chemical potential of the hard sphere fluid. Results are given for the self
consistent molecular fields obtained, and for the probabilities of occupancy of
a molecular observation volume. For this system, the excess chemical potential
predicted is as accurate as the most accurate prior theories, particularly the
scaled particle (Percus-Yevick compressibility) theory. It is argued that the
present approach is particularly simple, and should provide a basis for a
molecular-scale description of more complex solutions.Comment: 6 pages and 5 figure
Model of a fluid at small and large length scales and the hydrophobic effect
We present a statistical field theory to describe large length scale effects
induced by solutes in a cold and otherwise placid liquid. The theory divides
space into a cubic grid of cells. The side length of each cell is of the order
of the bulk correlation length of the bulk liquid. Large length scale states of
the cells are specified with an Ising variable. Finer length scale effects are
described with a Gaussian field, with mean and variance affected by both the
large length scale field and by the constraints imposed by solutes. In the
absence of solutes and corresponding constraints, integration over the Gaussian
field yields an effective lattice gas Hamiltonian for the large length scale
field. In the presence of solutes, the integration adds additional terms to
this Hamiltonian. We identify these terms analytically. They can provoke large
length scale effects, such as the formation of interfaces and depletion layers.
We apply our theory to compute the reversible work to form a bubble in liquid
water, as a function of the bubble radius. Comparison with molecular simulation
results for the same function indicates that the theory is reasonably accurate.
Importantly, simulating the large length scale field involves binary arithmetic
only. It thus provides a computationally convenient scheme to incorporate
explicit solvent dynamics and structure in simulation studies of large
molecular assemblies
Biomedical and therapeutic applications of biosurfactants
During the last years, several applications of biosurfactants with medical purposes have been reported. Biosurfactants are considered relevant molecules for applications in combating many diseases and as therapeutic agents due to their antibacterial, antifungal and antiviral activities. Furthermore, their role as anti-adhesive agents against several pathogens illustrate their utility as suitable anti-adhesive coating agents for medical insertional materials leading to a reduction of a large number of hospital infections without the use of synthetic drugs and chemicals. Biomedical and therapeutic perspectives of biosurfactants applications are presented and discussed in this chapter
Adsorption of mono- and multivalent cat- and anions on DNA molecules
Adsorption of monovalent and multivalent cat- and anions on a deoxyribose
nucleic acid (DNA) molecule from a salt solution is investigated by computer
simulation. The ions are modelled as charged hard spheres, the DNA molecule as
a point charge pattern following the double-helical phosphate strands. The
geometrical shape of the DNA molecules is modelled on different levels ranging
from a simple cylindrical shape to structured models which include the major
and minor grooves between the phosphate strands. The densities of the ions
adsorbed on the phosphate strands, in the major and in the minor grooves are
calculated. First, we find that the adsorption pattern on the DNA surface
depends strongly on its geometrical shape: counterions adsorb preferentially
along the phosphate strands for a cylindrical model shape, but in the minor
groove for a geometrically structured model. Second, we find that an addition
of monovalent salt ions results in an increase of the charge density in the
minor groove while the total charge density of ions adsorbed in the major
groove stays unchanged. The adsorbed ion densities are highly structured along
the minor groove while they are almost smeared along the major groove.
Furthermore, for a fixed amount of added salt, the major groove cationic charge
is independent on the counterion valency. For increasing salt concentration the
major groove is neutralized while the total charge adsorbed in the minor groove
is constant. DNA overcharging is detected for multivalent salt. Simulations for
a larger ion radii, which mimic the effect of the ion hydration, indicate an
increased adsorbtion of cations in the major groove.Comment: 34 pages with 14 figure
Customer emotions in service failure and recovery encounters
Emotions play a significant role in the workplace, and considerable attention has been given to the study of employee emotions. Customers also play a central function in organizations, but much less is known about customer emotions. This chapter reviews the growing literature on customer emotions in employee–customer interfaces with a focus on service failure and recovery encounters, where emotions are heightened. It highlights emerging themes and key findings, addresses the measurement, modeling, and management of customer emotions, and identifies future research streams. Attention is given to emotional contagion, relationships between affective and cognitive processes, customer anger, customer rage, and individual differences
Search for long-lived doubly charged Higgs bosons in p(p)over-bar collisions at root s=1.96 TeV
We present a search for long-lived doubly charged Higgs bosons (H+/-+/-), with signatures of high ionization energy loss and muonlike penetration. We use 292 pb(-1) of data collected in p (p) over bar collisions at root s=1.96 TeV by the CDF II detector at the Fermilab Tevatron. Observing no evidence of long-lived doubly charged particle production, we exclude H-L(+/-+/-) and H-R(+/-+/-) bosons with masses below 133 GeV/c(2) and 109 GeV/c(2), respectively. In the degenerate case we exclude H+/-+/- mass below 146 GeV/c(2). All limits are quoted at the 95% confidence level
Measurement of the W+W- Production Cross Section in ppbar Collisions at sqrt(s)=1.96 TeV using Dilepton Events
We present a measurement of the W+W- production cross section using 184/pb of
ppbar collisions at a center-of-mass energy of 1.96 TeV collected with the
Collider Detector at Fermilab. Using the dilepton decay channel W+W- ->
l+l-vvbar, where the charged leptons can be either electrons or muons, we find
17 candidate events compared to an expected background of 5.0+2.2-0.8 events.
The resulting W+W- production cross section measurement of sigma(ppbar -> W+W-)
= 14.6 +5.8 -5.1 (stat) +1.8 -3.0 (syst) +-0.9 (lum) pb agrees well with the
Standard Model expectation.Comment: 8 pages, 2 figures, 2 tables. To be submitted to Physical Review
Letter
Search for Tensor, Vector, and Scalar Polarizations in the Stochastic Gravitational-Wave Background
The detection of gravitational waves with Advanced LIGO and Advanced Virgo has enabled novel tests of general relativity, including direct study of the polarization of gravitational waves. While general relativity allows for only two tensor gravitational-wave polarizations, general metric theories can additionally predict two vector and two scalar polarizations. The polarization of gravitational waves is encoded in the spectral shape of the stochastic gravitational-wave background, formed by the superposition of cosmological and individually unresolved astrophysical sources. Using data recorded by Advanced LIGO during its first observing run, we search for a stochastic background of generically polarized gravitational waves. We find no evidence for a background of any polarization, and place the first direct bounds on the contributions of vector and scalar polarizations to the stochastic background. Under log-uniform priors for the energy in each polarization, we limit the energy densities of tensor, vector, and scalar modes at 95% credibility to Ω0T<5.58×10-8, Ω0V<6.35×10-8, and Ω0S<1.08×10-7 at a reference frequency f0=25 Hz. © 2018 American Physical Society
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