scholarly journals Proximal charge effects on guest binding to a non-polar pocket

2020 ◽  
Vol 11 (14) ◽  
pp. 3656-3663 ◽  
Author(s):  
Paolo Suating ◽  
Thong T. Nguyen ◽  
Nicholas E. Ernst ◽  
Yang Wang ◽  
Jacobs H. Jordan ◽  
...  
Keyword(s):  
Charge Effects ◽  
Ligand Affinity ◽  
Guest Binding

Science still does not have the ability to accurately predict changes in ligand affinity induced by proximal charged groups.

Specimen Collection Effect in Scanning Electron Microscopy Images

1972 ◽  
Vol 30 ◽  
pp. 448-449
Author(s):  
J. Temple Black ◽  
Jose Guerrero
Keyword(s):  
Surface Morphology ◽  
Secondary Electron Emission ◽  
Secondary Electrons ◽  
Charge Effects ◽  
Material Density ◽  
Specimen Collection ◽  
The Subject ◽  
Curved Paths ◽  
Subject Material ◽  
Microscopy Images

In the SEM, contrast in the image is the result of variations in the volume secondary electron emission and backscatter emission which reaches the detector and serves to intensity modulate the signal for the CRT's. This emission is a function of the accelerating potential, material density, chemistry, crystallography, local charge effects, surface morphology and especially the angle of the incident electron beam with the particular surface site. Aside from the influence of object inclination, the surface morphology is the most important feature In producing contrast. “Specimen collection“ is the name given the shielding of the collector by adjacent parts of the specimen, producing much image contrast. This type of contrast can occur for both secondary and backscatter electrons even though the secondary electrons take curved paths to the detector-collector.Figure 1 demonstrates, in a unique and striking fashion, the specimen collection effect. The subject material here is Armco Iron, 99.85% purity, which was spark machined.

SAMPL7 TrimerTrip Host-Guest Binding Poses and Binding Affinities from Spherical-Coordinates-Biased Simulations

2020 ◽  
Author(s):  
Zhaoxi Sun
Keyword(s):  
Free Energy ◽  
Computational Modelling ◽  
Free Energy Calculations ◽  
Energy Estimates ◽  
Binding Affinities ◽  
Spherical Coordinates ◽  
Collective Variables ◽  
Guest Binding ◽  
Starting Point ◽  
Sampl Challenge

Host-guest binding remains a major challenge in modern computational modelling. The newest 7<sup>th</sup> statistical assessment of the modeling of proteins and ligands (SAMPL) challenge contains a new series of host-guest systems. The TrimerTrip host binds to 16 structurally diverse guests. Previously, we have successfully employed the spherical coordinates as the collective variables coupled with the enhanced sampling technique metadynamics to enhance the sampling of the binding/unbinding event, search for possible binding poses and predict the binding affinities in all three host-guest binding cases of the 6<sup>th</sup> SAMPL challenge. In this work, we employed the same protocol to investigate the TrimerTrip host in the SAMPL7 challenge. As no binding pose is provided by the SAMPL7 host, our simulations initiate from randomly selected configurations and are proceeded long enough to obtain converged free energy estimates and search for possible binding poses. The predicted binding affinities are in good agreement with the experimental reference, and the obtained binding poses serve as a nice starting point for end-point or alchemical free energy calculations.

Cambiarenes: Single-Step Synthesis and Anion Binding of a Clip- Shaped Macrocycle with a Redox-Active Core

2019 ◽  
Author(s):  
Riley J. Petersen ◽  
Brett J. Rozeboom ◽  
Shalisa Oburn ◽  
Nolan Blythe ◽  
Tanner Rathje ◽  
...  
Keyword(s):  
Electron Density ◽  
Single Step ◽  
Anion Binding ◽  
Host Molecule ◽  
Selective Binding ◽  
The Core ◽  
Redox Active ◽  
Active Core ◽  
Guest Binding

<div>We report the synthesis of a novel macrocyclic host molecule that forms in a single step from commercially available starting materials. The core of the macrocycle backbone possesses two quinone rings and, thus, is redox-active. Host-guest binding involving the clip-shaped cavity indicates selective binding of pyridine <i>N</i>-oxides based of the electron density of and steric bulk of the anionic oxygen.</div>

Use of Dye-Ligand Affinity Chromatography for Separation of Toxin Components of Bacillus Anthracis

1983 ◽  
Author(s):  
Stephen F. Little ◽  
Kenneth W. Hedlund ◽  
Bruce E. Ivins ◽  
Joseph D. Ristroph ◽  
Dale W. Seburn
Keyword(s):  
Affinity Chromatography ◽  
Bacillus Anthracis ◽  
Ligand Affinity

scholarly journals Dispersive MHD waves and alfvenons in charge non-neutral plasmas

2008 ◽  
Vol 15 (4) ◽  
pp. 681-693 ◽  
Author(s):  
K. Stasiewicz ◽  
J. Ekeberg
Keyword(s):  
Soliton Solutions ◽  
Theoretical Models ◽  
Mhd Waves ◽  
Space Plasmas ◽  
Charge Effects ◽  
Novel Technique ◽  
Solitary Structures ◽  
Spatial Dimensions ◽  
Electric Potentials ◽  
Linear And Nonlinear

Abstract. Dispersive properties of linear and nonlinear MHD waves, including shear, kinetic, electron inertial Alfvén, and slow and fast magnetosonic waves are analyzed using both analytical expansions and a novel technique of dispersion diagrams. The analysis is extended to explicitly include space charge effects in non-neutral plasmas. Nonlinear soliton solutions, here called alfvenons, are found to represent either convergent or divergent electric field structures with electric potentials and spatial dimensions similar to those observed by satellites in auroral regions. Similar solitary structures are postulated to be created in the solar corona, where fast alfvenons can provide acceleration of electrons to hundreds of keV during flares. Slow alfvenons driven by chromospheric convection produce positive potentials that can account for the acceleration of solar wind ions to 300–800 km/s. New results are discussed in the context of observations and other theoretical models for nonlinear Alfvén waves in space plasmas.

scholarly journals Space Charge Effects in Noble-Liquid Calorimeters and Time Projection Chambers

Instruments ◽  
2021 ◽  
Vol 5 (1) ◽  
pp. 9
Author(s):  
Sandro Palestini
Keyword(s):  
Space Charge ◽  
Scaling Laws ◽  
Relative Size ◽  
Design Solution ◽  
Space Charge Effects ◽  
Charge Effects ◽  
Time Projection Chambers ◽  
Drift Length ◽  
Calibration Methods ◽  
Time Projection

The subject of space charge in ionization detectors is reviewed, showing how the observations and the formalism used to describe the effects have evolved, starting with applications to calorimeters and reaching recent, large time-projection chambers. General scaling laws, and different ways to present and model the effects are presented. The relations between space-charge effects and the boundary conditions imposed on the side faces of the detector are discussed, together with a design solution that mitigates some of the effects. The implications of the relative size of drift length and transverse detector size are illustrated. Calibration methods are briefly discussed.

scholarly journals Front Cover: Allosteric Guest Binding in Chiral Zirconium(IV) Double Decker Porphyrin Cages (Eur. J. Org. Chem. 4/2021)

2021 ◽  
Vol 2021 (4) ◽  
pp. 512-512
Author(s):  
Jeroen P. J. Bruekers ◽  
Matthijs A. Hellinghuizen ◽  
Nicolas Vanthuyne ◽  
Paul Tinnemans ◽  
Pieter J. Gilissen ◽  
...  
Keyword(s):  
Front Cover ◽  
Double Decker ◽  
Guest Binding
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