Related papers: Ultrasensitivity and sharp threshold theorems for …
We study ground state fidelity defined as the overlap between two ground states of the same quantum system obtained for slightly different values of the parameters of its Hamiltonian. We focus on the thermodynamic regime of the XY model and…
Collision cross sections and rate constants between two ground- state oxygen molecules are investigated theoretically at translational energies below $\sim 1$K and in zero magnetic field. We present calculations for elastic and spin-…
In drug discovery, structure-based virtual high-throughput screening (vHTS) campaigns aim to identify bioactive ligands or "hits" for therapeutic protein targets from docked poses at specific binding sites. However, while generally…
We present atomistic molecular dynamics simulations of two Polyethylene systems where all entanglements are trapped: a perfect network, and a melt with grafted chain ends. We examine microscopically at what level topological constraints can…
The spatial organization of complex biochemical reactions is essential for the regulation of cellular processes. Membrane-less structures called foci containing high concentrations of specific proteins have been reported in a variety of…
Genetic systems with multiple loci can have complex dynamics. For example, mean fitness need not always increase and stable cycling is possible. Here, we study the dynamics of a genetic system inspired by the molecular biology of…
The exceptional points of non-Hermitian systems, where $n$ different energy eigenstates merge into an identical one, have many intriguing properties that have no counterparts in Hermitian systems. In particular, the $\epsilon^{1/n}$…
The identification of causal effects in observational studies typically relies on two standard assumptions: unconfoundedness and overlap. However, both assumptions are often questionable in practice: unconfoundedness is inherently…
We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…
Recent experiments revealed intriguing similarities in the $^{64}$Ni+$^{207}$Pb, $^{132}$Xe+$^{208}$Pb, and $^{238}$U+$^{238}$U reactions at energies around the Coulomb barrier. The experimental data indicate that for all systems…
Protein-ligand complex structures have been utilised to design benchmark machine learning methods that perform important tasks related to drug design such as receptor binding site detection, small molecule docking and binding affinity…
It was argued by Brigante et.al that the lower bound on the ratio of the shear viscosity to the entropy density in strongly coupled plasma is translated into microcausality violation in the dual gravitational description. Since transport…
Robustness of biochemical systems has become one of the central questions in systems biology although it is notoriously difficult to formally capture its multifaceted nature. Maintenance of normal system function depends not only on the…
We consider the dynamics of a periodic chain of N coupled overdamped particles under the influence of noise, in the limit of large N. Each particle is subjected to a bistable local potential, to a linear coupling with its nearest…
Recently a new approach to the determination of dynamic correlation lengths, {\xi}, for supercooled liquids, based on the properties of the slow (picosecond) vibrational dynamics, was carried out [L. Hong, V.N. Novikov, and A.P. Sokolov,…
The reaction mechanism of deep-inelastic multinucleon transfer processes in the $^{16}$O+$^{27}$Al reaction at an incident $^{16}$O energy ($E_{\rm lab}=134$ MeV) substantially above the Coulomb barrier has been studied both experimentally…
Due to inter-subunit communication, multisubunit enzymes usually hydrolyze ATP in a concerted fashion. However, so far the principle of this process remains poorly understood. In this study, from the viewpoint of statistical thermodynamics,…
Multi-Species entanglement, defined for a many-particle system as the entanglement between different species of particles, is shown to exist in the thermodynamic limit of the system size going to infinity. This macroscopic entanglement, as…
We investigate theoretically the effect of polymer tension on the collective behavior of reversibly binding cross-links. For this purpose, we employ a model of two weakly bending wormlike chains aligned in parallel by a tensile force, with…
Structure based ligand discovery is one of the most successful approaches for augmenting the drug discovery process. Currently, there is a notable shift towards machine learning (ML) methodologies to aid such procedures. Deep learning has…