86 PFLOPS deep potential molecular dynamics simulation of 100 million atoms with ab initio accuracy
We present the GPU version of DeePMD-kit, which, upon training a deep neural network
model using ab initio data, can drive extremely large-scale molecular dynamics (MD) …
model using ab initio data, can drive extremely large-scale molecular dynamics (MD) …
Molecular simulations of hydrophobic gating of pentameric ligand gated ion channels: insights into water and ions
Ion channels are proteins which form gated nanopores in biological membranes. Many
channels exhibit hydrophobic gating, whereby functional closure of a pore occurs by local …
channels exhibit hydrophobic gating, whereby functional closure of a pore occurs by local …
LMFF: Efficient and scalable layered materials force field on heterogeneous many-core processors
LAMMPS is one of the most popular Molecular Dynamic (MD) packages and is widely used
in the field of physics, chemistry and materials simulation. Layered Materials Force Field …
in the field of physics, chemistry and materials simulation. Layered Materials Force Field …
Distributed Heterogeneous Spiking Neural Network Simulator Using Sunway Accelerators
Spiking Neural Network (SNN) simulation is very important for studying brain function and
validating the hypotheses for neuroscience, and it can also be used in artificial intelligence …
validating the hypotheses for neuroscience, and it can also be used in artificial intelligence …
Cryo-EM structure and activator screening of human tryptophan hydroxylase 2
K Zhu, C Liu, Y Gao, J Lu, D Wang… - Frontiers in …, 2022 - frontiersin.org
Human tryptophan hydroxylase 2 (TPH2) is the rate-limiting enzyme in the synthesis of
serotonin. Its dysfunction has been implicated in various psychiatric disorders such as …
serotonin. Its dysfunction has been implicated in various psychiatric disorders such as …
Leveraging the Hardware Resources to Accelerate cryo-EM Reconstruction of RELION on the New Sunway Supercomputer
The fast development of biomolecular structure determination has enabled the fine-grained
study of objects in the micro-world, such as proteins and RNAs. The world is benefited …
study of objects in the micro-world, such as proteins and RNAs. The world is benefited …
O2ath: An OpenMP offloading toolkit for the sunway heterogeneous manycore platform
H Lin, L Yan, Q Chang, H Lu, C Li, Q He, Z Song… - CCF Transactions on …, 2024 - Springer
The next generation Sunway supercomputer employs the SW26010pro processor, which
features a specialized on-chip heterogeneous architecture. Applications with significant …
features a specialized on-chip heterogeneous architecture. Applications with significant …
Bio-esmd: A data centric implementation for large-scale biological system simulation on sunway taihulight supercomputer
X Duan, Q Shao, J Weng, B Schmidt… - … on Parallel and …, 2023 - ieeexplore.ieee.org
Molecular dynamics (MD) simulations of biological systems are playing an increasingly
important role in the research of pathogens and drugs. Most MD methods for biological …
important role in the research of pathogens and drugs. Most MD methods for biological …
Enabling AI-accelerated multiscale modeling of thrombogenesis at millisecond and molecular resolutions on supercomputers
We report the first congruent integration of HPC, AI, and multiscale modeling (MSM) for
solving a mainstream biomechanical problem of thrombogenesis involving 6 million …
solving a mainstream biomechanical problem of thrombogenesis involving 6 million …
FPGA-accelerated tersoff multi-body potential for molecular dynamics simulations
Molecular Dynamics simulation (MD) models the interactions of thousands to millions of
particles through the iterative application of fundamental physics, and MD is one of the core …
particles through the iterative application of fundamental physics, and MD is one of the core …