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The spin-crossover in organometallic molecules constitutes one of the most promising routes towards the realization of molecular spintronic devices. In this article, we explore the hybridization-induced spin-crossover in metal-organic…
A recent experimental study found that the binding affinity between the cellular receptor human angiotensin converting enzyme 2 (ACE2) and receptor-binding domain (RBD) in spike (S) protein of novel severe acute respiratory syndrome…
The dynamic nature of proteins is crucial for determining their biological functions and properties, for which Monte Carlo (MC) and molecular dynamics (MD) simulations stand as predominant tools to study such phenomena. By utilizing…
Relevance of mode coupling to energy/information transfer during protein function, particularly in the context of allosteric interactions is widely accepted. However, existing evidence in favor of this hypothesis comes essentially from…
Using the perturbation-response scanning (PRS) technique, we study a set of 23 proteins that display a variety of conformational motions upon ligand binding (e.g. shear, hinge, allosteric). In most cases, PRS determines residues that may be…
The role of universal memory can be successfully satisfied by magnetic tunnel junctions (MTJs) where the writing mechanism is based on spin-transfer torque (STT). An improvement in the switching properties (lower switching current density…
Dynamics and functions of G-protein coupled receptors (GPCRs) are accurately regulated by the type of ligands that bind to the orthosteric or allosteric binding sites. To glean the structural and dynamical origin of ligand-dependent…
The interaction of the actin cytoskeleton with cell-substrate adhesions is necessary for cell migration. While the trajectories of motile cells have a stochastic character, investigations of cell motility mechanisms rarely elaborate on the…
Cortical actin networks are highly dynamic and play critical roles in shaping the mechanical properties of cells. The actin cytoskeleton undergoes significant reorganization over the course of the cell cycle, when cortical actin transitions…
Based on a detailed crossbridge model for individual myosin II motors, we systematically study the influence of mechanical load and adenosine triphosphate (ATP) concentration on small myosin II ensembles made from different isoforms. For…
Folding and aggregation of proteins, the interaction between proteins and membranes, as well as the adsorption of organic soft matter to inorganic solid substrates belong to the most interesting challenges in understanding structure and…
A protein's function depends critically on its conformational ensemble, a collection of energy weighted structures whose balance depends on temperature and environment. Though recent deep learning (DL) methods have substantially advanced…
A central problem when studying adaptation to a new environment is the interplay between genetic variation and phenotypic plasticity. Arabidopsis thaliana has colonized a wide range of habitats across the world and it is therefore an…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
Despite their considerable practical and biological applications, the link between molecular properties, assembly conditions and self-organized structure in confined polymer solutions remains elusive. Here, we explore the lyotropic nematic…
Recent demonstrations of controlled switching between different ordered macroscopic states by impulsive electromagnetic perturbations in complex materials have opened some fundamental questions on the mechanisms responsible for such…
Using {\it ab initio} molecular dynamics we investigate the electronic and lattice structure of $A$Fe$_2$As$_2$ ($A$=Ca, Sr, Ba) under pressure. We find that the structural phase transition (orthorhombic to tetragonal symmetry) is always…
Scanning tunneling microscopy (STM) can be used to detect inelastic spin transitions in magnetic nano-structures comprising only a handful of atoms. Here we demonstrate that STM can uniquely identify the electrostatic spin crossover effect,…
Mott transition has been realized in atomically thin monolayer (ML) of two dimensional semiconductors (WS$_2$) via optically excited carriers above a critical carrier density through many body interactions. The above nonlinear optical…
In this work we study how a viral capsid can change conformation using techniques of Large Deviations Theory for stochastic differential equations. The viral capsid is a model of a complex system in which many units - the proteins forming…