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The Nonlinear Decrement in Static Permittivity of Electrolytes in High-Polarity Solvents
A theoretical model describing the nonlinear decrement in the static permittivity of electrolytes in high-polarity solvents is developed on the basis...
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Simple Dipolar Fluids as Generic Models for Soft Matter
The physical properties, based on simulation results, of model fluids and solids bearing an electric or magnetic point dipole moment are described....
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Modeling environmental effects in two-photon circular dichroism calculations
Accounting for solvent effects in theoretical predictions of spectroscopic properties may be of significant importance since a solvent—and on a more...
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Structural Properties of Ions and Polyelectrolytes in Aqueous Solutions under External Electric Fields: The Sign Effect
We utilize molecular dynamics simulations to investigate the microstructures of ions and polyelectrolytes in aqueous solutions under external...
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Stabilization of Energetic Compounds into the Nanoscale Carbon Materials: Insights from Computational Simulations
Carbon materials, such as carbon nanotube and graphene, are promising candidates for the stabilization of energetic compounds by inducing certain...
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Diffusion coefficients of electrorheological complex (dusty) plasmas
Equilibrium molecular dynamics (EMD) simulations have been executed to investigate the parallel ( D ║ ) and perpendicular ( D ┴ ) diffusion coefficients...
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Magnetic Properties
Magnetic properties play a role in many food and packaging materials in the field of food technology, as well as in sensors and nuclear resonance...
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Solvation energies of the ferrous ion in water and in ammonia at various temperatures
ContextThe solvation of metal ions is crucial to understanding relevant properties in physics, chemistry, or biology. Therefore, we present solvation...
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Effect of the Fraction and Size of Polar Groups on the Formation of Compact Conformations of a Polymer Chain with Variable Stiffness in Low-Polar Media
AbstractThe conformational behavior of a single semiflexible polymer chain with a variable fraction of polar groups (dipoles) is studied by the...
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De novo design of proteins housing excitonically coupled chlorophyll special pairs
Natural photosystems couple light harvesting to charge separation using a ‘special pair’ of chlorophyll molecules that accepts excitation energy from...
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Multiscale Molecular Dynamics Simulations of Ice-Binding Proteins
Ice-binding proteins (IBPs) are a diverse class of proteins that are essential for the survival of organisms in cold conditions. IBPs are diverse in...
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Bestiary of Spin Hamiltonians
This chapter of Ilya Kuprov’s monograph is a catalogue of interactions that enter spin Hamiltonians. After a brief introduction into the nuclear...
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Conformation and Counterion Distribution of Polyelectrolyte in Solution as Viewed from Dielectric Approach
Polyelectrolyte solutions are more variable than uncharged macromolecule due to electrical interaction between charged molecules and surrounding...
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Single-Molecule Fluorescence Spectroscopy of Intrinsically Disordered Proteins
The past two decades have seen a substantial leap forward in our understanding of intrinsically disordered proteins, in terms of both thermodynamics...
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Biophysical assessment of amantadine and SDS surfactant mixture onto boron nitride nanotube: a molecular dynamics investigation
ContextThe aggregation and adsorption of amantadine and sodium dodecyl sulfate on the boron nitride nanotubes in aqueous system were investigated,...
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Computational analysis of altered one- and two-photon CD of sterols inside a protein binding pocket
Niemann Pick C2 (NPC2) is a small glycoprotein involved in cellular trafficking of cholesterol. Its dysfunction causes accumulation of cholesterol in...
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Study on the Mechanism of Asphaltenes Reducing Oil-Water Interfacial Tension
A s high polar components of crude oil, asphaltenes play a significant role in reducing oil-water interfacial tension(IFT). In this paper, the effects...
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The effects of the van der Waals potential energy on the Young’s modulus of a polymer: comparison between molecular dynamics simulation and experiment
Molecular dynamics simulation were employed to investigate the effect of changing the potential energies describing primary and secondary bonds on...
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What Exactly Is Spin?
Chapter 2 of Ilya Kuprov’s monograph derives the concept of spin from the basic symmetries of physical reality. Representation theory of the time...
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Ground-state destabilization by electrostatic repulsion is not a driving force in orotidine-5′-monophosphate decarboxylase catalysis
The origins of enzyme catalysis have been attributed to both transition-state stabilization as well as ground-state destabilization of the substrate....
