Related papers: Ion Binding Sites and their Representations by Qua…
The cell-model and its treatment on the Poisson-Boltzmann level are two important concepts in the theoretical description of charged macromolecules. In this brief contribution to the Proceedings of the NATO-ASI on ``Electrostatic Effects in…
Coupling hadronic kinetic theory models to fluid dynamics in phenomenological studies of heavy ion collisions requires a prescription for ``particlization''. Existing particlization models are based on implicit or explicit assumptions about…
Efficient and safe energy storage technologies are essential for realizing a sustainable and electrified society. Among the key challenges, the design of superionic conductors for all-solid-state batteries often faces a fundamental…
Computation of biological processes creates great promise for everyday life and great challenges for physical scientists. Simulations of molecular dynamics appeal to biologists as a natural extension of structural biology. Once biologists…
Ions in water are the liquid of life. Life occurs almost entirely in 'salt water'. Water itself (without ions) is lethal to animal cells and damaging for most proteins. Water must contain the right ions in the right amounts if it is to…
As one of the most striking features of quantum mechanics, quantum correlations are at the heart of quantum information science. Detection of correlations usually requires access to all the correlated subsystems. However, in many realistic…
This paper (parts I and II) provides an expository introduction to monotone and near-monotone dynamical systems associated to biochemical networks, those whose graphs are consistent or near-consistent. Many conclusions can be drawn from…
A molecular understanding of how protein function is related to protein structure will require an ability to understand large conformational changes between multiple states. Unfortunately these states are often separated by high free energy…
We investigate reaction mechanisms occurring in heavy ion collisions at low energy (around 20 MeV/u). In particular, we focus on the competition between fusion and break-up processes (Deep-Inelastic and fragmentation) in semi-peripheral…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
We discuss theoretically ion-atom collisions at low energy and predict the possibility of formation of cold molecular ion by photoassociation. We present results on radiative homo- and hetero-nuclear atom-ion cold collisions that reveal…
Electrostatic interactions involving proteins depend not just on the ionic charges involved but also on their chemical identities. Here we examine the origins of incompletely understood differences in the strength of association of…
The previously applied independent atom model (IAM) for highly charged ion-molecule collisions which implemented the suppression of multiple ionization and capture on the basis of geometric overlaps of cross-sectional areas representing…
Position holds a very special role in understanding the classical behaviour of macroscopic bodies on the basis of quantum principles. This lead us to examine the localised states of a large condensed object in the context of a realistic…
Clays and micas are receiving attention as materials that, in their atomically thin form, could allow for novel proton conductive, ion selective, osmotic power generation, or solvent filtration membranes. The interest arises from the…
Most biological processes are described as a series of interactions between proteins and other molecules, and interactions are in turn described in terms of atomic structures. To annotate protein functions as sets of interaction states at…
We discuss various models of ion transport through cell membrane channels. Recent experimental data shows that sizes of ion channels are compared to those of ions and that only few ions may be simultaneously in any single channel.…
Quantum-mechanical analysis based on an exact sum rule is used to extract an semiclassical angle-dependent energy function for transition metal ions in biomolecules. The angular dependence is simple but different from existing classical…
It is found out that there are physical effects, typical of small metal clusters deposited on a non-adsorbing support, that cause a difference between the adsorption properties of sites at the metal cluster surface and those of sites at the…
We study the stability of fragments using microscopic binding energy criteria in heavy-ion collisions.