Related papers: Analysis of PIN1 WW domain through a simple Statis…
We describe optimized parallel tempering simulations of the 46-residue B-fragment of protein A. Native-like configurations with a root-mean-square deviation of approximately 3A to the experimentally determined structure (Protein Data Bank…
We present a statistical mechanics approach to the protein folding problem. We first review some of the basic properties of proteins, and introduce some physical models to describe their thermodynamics. These models rely on a random…
Controllable artificial pinning is indispensable in numerous domain-wall (DW) devices, such as memory, sensor, logic gate, and neuromorphic computing hardware. The high-accuracy determination of the effective spring constant of the pinning…
We study the domain geometry during spinodal decomposition of a 50:50 binary mixture in two dimensions. Extending arguments developed to treat non-conserved coarsening, we obtain approximate analytic results for the distribution of domain…
Simultaneous imaging of the piezoresponse phase, amplitude and bare surface topography of displacive ferroelectric thin films by scanning probe microscopy directly shows the nature of domain wall pinning and its relation to morphological…
Compensated ferrimagnets are promising materials for fast spintronic applications based on domain wall motion as they combine the favourable properties of ferromagnets and antiferromagnets. They inherit from antiferromagnets immunity to…
We present a statistical mechanics treatment of the stability of globular proteins which takes explicitly into account the coupling between the protein and water degrees of freedom. This allows us to describe both the cold and the warm…
Ferroelectric domain structures, separated by domain walls, often display unconventional physics and hold significant potential for applications in nano-devices. Most naturally growth domain walls are charge-neutral to avoid increased…
We present a theoretical study of the structure and functionality of ferroelastic domain walls in tungsten trioxide, WO$_3$. WO$_3$ has a rich structural phase diagram, with the stability and properties of the various structural phases…
Motivated by the realization of hard-wall boundary conditions in experiments with ultracold atoms, we investigate the ground-state properties of spin-1/2 fermions with attractive interactions in a one-dimensional box. We use lattice Monte…
With the development of ferroelectric memories, it is becoming increasingly important to understand the ferroelectric switching behaviors at small applied electric fields. In this \rv{paper}, we use discretized phase-field models to…
Using a combination of high-temperature series expansion, exact diagonalization and quantum Monte Carlo, we perform a complementary analysis of the thermodynamic properties of quasi-one-dimensional mixed-spin systems with alternating…
We study the statistical behavior of two out of equilibrium systems. The first one is a quasi one-dimensional gas with two species of particles under the action of an external field which drives each species in opposite directions. The…
The manipulation of mesoscale domain wall phenomena has emerged as a powerful strategy for designing ferroelectric responses in functional devices, but its full potential has not yet been realized in the field of magnetism. We show that…
The magnetostatic interaction between two oppositely charged transverse domain walls (DWs)in adjacent Permalloy nanowires is experimentally demonstrated. The dependence of the pinning strength on wire separation is investigated for…
We show direct formal relationship between the Wang-Landau iteration [PRL 86, 2050 (2001)], metadynamics [PNAS 99, 12562 (2002)] and statistical temperature molecular dynamics [PRL 97, 050601 (2006)], the major Monte Carlo and molecular…
We investigate the folding mechanism of the WW domain Fip35 using a realistic atomistic force field by applying the Dominant Reaction Pathways (DRP) approach. We find evidence for the existence of two folding pathways, which differ by the…
We inquire to what extent protein peptide plane and side chain dynamics can be reconstructed from knowledge of C-alpha dynamics. Due to lack of experimental data we analyze all atom molecular dynamics trajectories from Anton supercomputer,…
We study two designed and one natural zinc-finger peptide each with the Cys2His2 (CCHH) type of metal binding motif. In the approach we have developed, we describe the role of the protein and solvent outside the Zn(II)-CCHH metal-residue…
We have used a mean-field Monte Carlo method to study the zero-temperature synchronous dynamics of a one-pattern model of associative memory with random asymmetric couplings. In the case of symmetric couplings, we find evidence for a…