相关论文: Dominant Folding Pathways of a WW Domain

Reaction--diffusion mechanism are a robust paradigm that can be used to represent many biological and physical phenomena over multiple spatial scales. Applications include intracellular dynamics, the migration of cells and the patterns…

We analyzed folding routes predicted by a variational model in terms of a generalized formalism of the capillarity scaling theory for 28 two-state proteins. The scaling exponent ranged from 0.2 to 0.45 with an average of 0.33. This average…

An automated prepreg fabric draping system is being developed which consists of an array of actuated grippers. It has the ability to pick up a fabric ply and place it onto a double-curved mold surface. A previous research effort based on a…

Working memory (WM) allows information to be stored and manipulated over short time scales. Performance on WM tasks is thought to be supported by the frontoparietal system (FPS), the default mode system (DMS), and interactions between them.…

In 1999 Wright and Dyson highlighted the fact that large sections of the proteome of all organisms are comprised of protein sequences that lack globular folded structures under physiological conditions. Since then the biophysics community…

DNA hairpin molecules with periodic base sequences can be expected to exhibit a regular coarse-grained free energy landscape (FEL) as function of the number of open base pairs and applied mechanical force. Using a commonly employed model,…

Using a beta-hairpin protein as a representative example of two-state folders, we studied how the exploration of native-like states affects the folding kinetics. It has been found that the first-passage time (FPT) distributions are…

We present a hybrid differential dynamic programming (DDP) algorithm for closed-loop execution of manipulation primitives with frictional contact switches. Planning and control of these primitives is challenging as they are hybrid,…

Ultrafast dynamics of antiferromagnetic materials is an appealing feature for novel spintronic devices. Several experiments have shown that both, the static states and the dynamical behavior of the antiferromagnetic order, are strictly…

Domain-wall dynamics in ferroelectric materials are strongly position-dependent since each polar interface is locked into a unique local microstructure. This necessitates spatially resolved studies of the wall-pinning using scanning-probe…

The dynamics of disordered two-dimensional systems is much less understood than the dynamics of disordered chains, mainly due to the lack of appropriate numerical methods. We demonstrate that a single-trajectory version of the fermionic…

Generating molecular dynamics (MD) trajectories using deep generative models has attracted increasing attention, yet remains inherently challenging due to the limited availability of MD data and the complexities involved in modeling…

Natural filaments, such as proteins, plant tendrils, octopus tentacles, and elephant trunks, can transform into arbitrary three-dimensional shapes that carry out vital functions. Their shape-morphing behavior arises from intricate…

We analytically describe the dynamically separated $\mathbb{Z}_{2}$ skin channels (wavepacket evolutions) under periodic boundary condition (PBC) in non-Hermitian systems with anomalous time-reversal symmetry (ATRS), by combining the…

In a statistical approach to protein structure analysis, Miyazawa and Jernigan (MJ) derived a $20\times 20$ matrix of inter-residue contact energies between different types of amino acids. Using the method of eigenvalue decomposition, we…

Magnetic domain walls in antiferromagnets have been proposed as key components for faster conventional information processing, thanks to their enhanced stability and ultrafast propagation. However, how non-conventional computing methods…

We modify and extend the recently developed statistical mechanical model for predicting the thermodynamic properties of chain molecules having noncovalent double-stranded conformations, as in RNA or ssDNA, and $\beta-$sheets in protein, by…

In the field of pharmacokinetics and pharmacodynamics (PKPD) modeling, which plays a pivotal role in the drug development process, traditional models frequently encounter difficulties in fully encapsulating the complexities of drug…

We investigate the component separation in one-dimensional two-component fermion clouds in a spin-dependent external potential. The density distributions and the state diagram are studied by means of spin-dependent density-functional…

Double hybrid density functional theory arguably sits on the seamline between wavefunction methods and DFT: it represents a special case of Rung 5 on the "Jacobs Ladder" of John P. Perdew. For large and chemically diverse benchmarks such as…