Related papers: Allosteric Communication Pathways and Thermal Rect…
Allostery, the intriguing phenomenon of long-range communication between distant sites in proteins, plays a central role in biomolecular regulation and signal transduction. While it is commonly attributed to conformational rearrangements,…
Allostery is an intrinsic spatiotemporal property of all proteins, resulting from long range correlations in the order of several nanometers and time scales of nanoseconds. Information is carried asymmetrically from one part to another by…
Allostery refers to the puzzling phenomenon of long-range communication between distant sites in proteins. Despite its importance in biomolecular regulation and signal transduction, the underlying dynamical process is not well understood.…
While much is known about different allosteric regulation mechanisms, the nature of the "allosteric signal", and the timescale on which it propagates, remains elusive. The PDZ3 domain from postsynaptic density-95 protein is a small protein…
Heat dissipation is ubiquitous in living systems, which constantly convert distinct forms of energy into each other. The transport of thermal energy in liquids and even within proteins is well understood but kinetic energy transfer across a…
In this work, we report the heat rectifying capability of a-helices. Using molecular dynamics simulations we show an increased thermal diffusivity in the C-Terminal to N-Terminal direction of propagation. The origin of this effect seems to…
Understanding the link between structure and function in proteins is fundamental in molecular biology and proteomics. A central question in this context is whether allostery - where the binding of a molecule at one site affects the activity…
Allostery is a fundamental property of proteins that represents the functional coupling between distantly located sites. In different manifestations, this property underlies signal transduction, gene expression, and regulation -- elementary…
While allostery is of paramount importance for protein regulation, the underlying dynamical process of ligand (un)binding at one site, resulting time evolution of the protein structure, and change of the binding affinity at a remote site is…
Considering all the PDB annotated allosteric proteins (from ASD - AlloSteric Database) belonging to four different classes (kinases, nuclear receptors, peptidases and transcription factors), this work has attempted to decipher certain…
While allostery is of paramount importance for protein signaling and regulation, the underlying dynamical process of allosteric communication is not well understood. PDZ3 domain represents a prime example of an allosteric single-domain…
In this Letter, we show numerically that the rectifying effect of heat flux in a one-dimensional two-segment Frenkel-Kontorova chain demonstrated in recent literature is merely available under the limit of the weak coupling between the two…
Proteins can be regarded as thermal nanosensors in an intra-body network. Upon being stimulated by Terahertz (THz) frequencies that match their vibrational modes, protein molecules experience resonant absorption and dissipate their energy…
This research reports the entropy transfer throughout the tridimensional structure of PDZ-2 and TIM barrel structures using the dynamic Gaussian Network Model. The model predicts the allocation of the allosteric pathways of the PDZ-2.…
Heat diffusion describes the process by which heat flows from areas with higher temperatures to ones with lower temperatures. This concept was previously adapted to graph structures, whereby heat flows between nodes of a graph depending on…
Heat transport in one-dimensional (1D) momentum-conserving lattices is generally assumed to be anomalous, thus yielding a power-law divergence of thermal conductivity with system length. However, whether heat transport in two-dimensional…
We consider phononic heat transport through molecular chains connecting two thermal reservoirs. For relatively short molecules at normal temperatures heat conduction is dominated by the harmonic part of the molecular force-field. We develop…
Thermal rectifiers are devices that have different thermal conductivities in opposing directions of heat flow. The realization of practical thermal rectifiers relies significantly on a sound understanding of the underlying mechanisms of…
Aspartate carbamoyltransferase (ATCase) is a large dodecameric enzyme with six active sites that exhibits allostery: its catalytic rate is modulated by the binding of various substrates at distal points from the active sites. A recently…
Allostery, the phenomenon by which the perturbation of a molecule at one site alters its behavior at a remote functional site, enables control over biomolecular function. Allosteric modulation is a promising avenue for drug discovery and is…