A Java Application to Characterize Biomolecules and Nanomaterials in Electrolyte Aqueous Solutions [0.03%]
一种表征电解质溶液中生物分子和纳米材料的Java应用程序
Marcelo Marucho
Marcelo Marucho
The electrostatic, entropic and surface interactions between a macroion (nanoparticle or biomolecule), surrounding ions and water molecules play a fundamental role in the behavior and function of colloidal systems. However, the molecular me...
Efficient sampling of spreading processes on complex networks using a composition and rejection algorithm [0.03%]
基于组合与拒绝的复杂网络传播过程抽样算法
Guillaume St-Onge,Jean-Gabriel Young,Laurent Hébert-Dufresne et al.
Guillaume St-Onge et al.
Efficient stochastic simulation algorithms are of paramount importance to the study of spreading phenomena on complex networks. Using insights and analytical results from network science, we discuss how the structure of contacts affects the...
A Framework for Comparing Vascular Hemodynamics at Different Points in Time [0.03%]
时间推移的血管血液动力学比较框架
J Gounley,M Vardhan,A Randles
J Gounley
Computational simulations of blood flow contribute to our understanding of the interplay between vascular geometry and hemodynamics. With an improved understanding of this interplay from computational fluid dynamics (CFD), there is potentia...
RPYFMM: Parallel Adaptive Fast Multipole Method for Rotne-Prager-Yamakawa Tensor in Biomolecular Hydrodynamics Simulations [0.03%]
用于生物分子流体动力学模拟中Rotne-Prager-Yamakawa张量的并行自适应快速多极方法(RPYFMM)
W Guan,X Cheng,J Huang et al.
W Guan et al.
RPYFMM is a software package for the efficient evaluation of the potential field governed by the Rotne-Prager-Yamakawa (RPY) tensor interactions in biomolecular hydrodynamics simulations. In our algorithm, the RPY tensor is decomposed as a ...
GPU-accelerated Red Blood Cells Simulations with Transport Dissipative Particle Dynamics [0.03%]
基于传输耗散粒子动力学的gpu加速红细胞模拟
Ansel L Blumers,Yu-Hang Tang,Zhen Li et al.
Ansel L Blumers et al.
Mesoscopic numerical simulations provide a unique approach for the quantification of the chemical influences on red blood cell functionalities. The transport Dissipative Particles Dynamics (tDPD) method can lead to such effective multiscale...
D C Hall
D C Hall
This work extends the spherical surface sampling algorithm in order to uniformly generate random directions within an elliptical cone. This has applications in Monte Carlo particle transport simulations, for example modeling asymmetric beam...
An adaptable parallel algorithm for the direct numerical simulation of incompressible turbulent flows using a Fourier spectral/ hp element method and MPI virtual topologies [0.03%]
一种使用傅立叶光谱/hp元素方法和MPI虚拟拓扑进行不可压缩湍流直接数值模拟的可适配并行算法
A Bolis,C D Cantwell,D Moxey et al.
A Bolis et al.
A hybrid parallelisation technique for distributed memory systems is investigated for a coupled Fourier-spectral/hp element discretisation of domains characterised by geometric homogeneity in one or more directions. The performance of the a...
Scalability Test of Multiscale Fluid-Platelet Model for Three Top Supercomputers [0.03%]
三大顶级超级计算机上的多尺度流体-血小板模型的可扩展性测试研究
Peng Zhang,Na Zhang,Chao Gao et al.
Peng Zhang et al.
We have tested the scalability of three supercomputers: the Tianhe-2, Stampede and CS-Storm with multiscale fluid-platelet simulations, in which a highly-resolved and efficient numerical model for nanoscale biophysics of platelets in micros...
Emilio Gallicchio,Junchao Xia,William F Flynn et al.
Emilio Gallicchio et al.
Parallel replica exchange sampling is an extended ensemble technique often used to accelerate the exploration of the conformational ensemble of atomistic molecular simulations of chemical systems. Inter-process communication and coordinatio...
Felix Gremse,Andreas Höfter,Lukas Razik et al.
Felix Gremse et al.
Many scientific problems such as classifier training or medical image reconstruction can be expressed as minimization of differentiable real-valued cost functions and solved with iterative gradient-based methods. Adjoint algorithmic differe...