相关论文: Associative bond swaps in molecular dynamics
Rigid-bodied robots often lack compliance needed to adapt to unstructured environments, while fully soft robots, though highly adaptable, struggle with scalability and load capacity. In nature, musculoskeletal systems balance strength and…
The design of hydrogels that combine mechanical robustness with dynamic reconfigurability remains a fundamental challenge, as increasing crosslink dissociation rates compromise network integrity. This limitation is addressed through the…
We report on the experimental observation of non-trivial three-photon correlations imprinted onto initially uncorrelated photons through interaction with a single Rydberg superatom. Exploiting the Rydberg blockade mechanism, we turn a cold…
Recent experiments performed on cuprates and alkali-doped fullerides have demonstated that key signatures of superconductivity can be induced above the equilibrium critical temperature by optical modulation. These observations in disparate…
We present a simple and efficient method to simulate three-dimensional, complex-shaped, interacting bodies. The particle shape is represented by Minkowski operators. A time-continuous interaction between these bodies is derived using simple…
A new approach is developed to integrate numerically the equations of motion for systems of interacting rigid polyatomic molecules. With the aid of a leapfrog framework, we directly involve principal angular velocities into the integration,…
Non-covalent interactions are a key ingredient to determine the structure, stability, and dynamics of materials, molecules, and biological complexes. However, accurately capturing these interactions is a complex quantum many-body problem,…
Simple models for spherical particles with a soft shell have been shown to self-assemble into numerous crystal phases and even quasicrystals. However, most of these models rely on a simple pairwise interaction, which is usually a valid…
For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or to by far too small time scales. To overcome this problem multiscale techniques are being…
The system is described by three mass-shell constraints. After a nonlinear transformation of the momenta, the analytic form taken by admissible interactions (allowing compatibility) is characterized in terms of the new variables. These…
For the current 3D human pose estimation task, a group of methods mainly learn the rules of 2D-3D projection from spatial and temporal correlation. However, earlier methods model the global features of the entire body joint in the time…
The molecular simulations solve the equation of motion of molecular systems, making 3D shapes of molecules four-dimensional by adding the time coordinate. These methods have a great potential in drug discovery because they can realistically…
Molecular dynamics (MD) is an important research tool extensively applied in materials science. Running MD on a graphics processing unit (GPU) is an attractive new approach for accelerating MD simulations. Currently, GPU implementations of…
We present a minimal computational model, which allows very fast, on-the-fly construction of three dimensional haploid interphase genomes from single cell Hi-C contact maps using the HOOMD-blue molecular dynamics package on graphics…
We introduce an exactly solvable statistical-mechanical model of the hydration of non-polar compounds, based on grouping water molecules in clusters where hydrogen bonds and isotropic interactions occur; interactions between clusters are…
Single receptor-ligand bonds have finite lifetimes, so that biological systems can dynamically react to changes in their environment. In cell adhesion, adhesion bonds usually act cooperatively in adhesion clusters. Outside the cellular…
We compare a newly developed hybrid simulation method which combines classical molecular dynamics (MD) and computational fluid dynamics (CFD) to a simulation consisting only of molecular dynamics. The hybrid code is composed of three…
Mechanically induced folding of passive cross-linkers is a fundamental biological phenomenon. A typical example is a conformational change in myosin II responsible for the power-stroke in skeletal muscles. In this paper we present an…
The experimental advances in cold atomic and molecular gases stimulate the investigation of lattice correlated systems beyond the conventional on-site Hubbard approximation, by possibly including multi-particle processes. We study fermionic…
We study the three-body problem in one dimension for both zero and finite range interactions using the adiabatic hyperspherical approach. Particular emphasis is placed on the threshold laws for recombination, which are derived for all…