[HTML][HTML] Molecular modeling in drug discovery
With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …
the market, the application of computer-aided drug design has been recognized as a …
Biomolecular simulation: a computational microscope for molecular biology
Molecular dynamics simulations capture the behavior of biological macromolecules in full
atomic detail, but their computational demands, combined with the challenge of …
atomic detail, but their computational demands, combined with the challenge of …
Anton 2: raising the bar for performance and programmability in a special-purpose molecular dynamics supercomputer
DE Shaw, JP Grossman, JA Bank… - SC'14: Proceedings …, 2014 - ieeexplore.ieee.org
Anton 2 is a second-generation special-purpose supercomputer for molecular dynamics
simulations that achieves significant gains in performance, programmability, and capacity …
simulations that achieves significant gains in performance, programmability, and capacity …
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) …
Scalable algorithms for molecular dynamics simulations on commodity clusters
Although molecular dynamics (MD) simulations of biomolecular systems often run for days to
months, many events of great scientific interest and pharmaceutical relevance occur on long …
months, many events of great scientific interest and pharmaceutical relevance occur on long …
Anton, a special-purpose machine for molecular dynamics simulation
The ability to perform long, accurate molecular dynamics (MD) simulations involving proteins
and other biological macro-molecules could in principle provide answers to some of the …
and other biological macro-molecules could in principle provide answers to some of the …
GPU-accelerated molecular modeling coming of age
Graphics processing units (GPUs) have traditionally been used in molecular modeling solely
for visualization of molecular structures and animation of trajectories resulting from …
for visualization of molecular structures and animation of trajectories resulting from …
Coexistence and transition between Cassie and Wenzel state on pillared hydrophobic surface
T Koishi, K Yasuoka, S Fujikawa… - Proceedings of the …, 2009 - National Acad Sciences
Water droplets on rugged hydrophobic surfaces typically exhibit one of the following two
states:(i) the Wenzel state [Wenzel RN (1936) Ind Eng Chem 28: 988–994] in which water …
states:(i) the Wenzel state [Wenzel RN (1936) Ind Eng Chem 28: 988–994] in which water …
Accelerators for classical molecular dynamics simulations of biomolecules
Atomistic Molecular Dynamics (MD) simulations provide researchers the ability to model
biomolecular structures such as proteins and their interactions with drug-like small …
biomolecular structures such as proteins and their interactions with drug-like small …
Anton, a special-purpose machine for molecular dynamics simulation
The ability to perform long, accurate molecular dynamics (MD) simulations involving proteins
and other biological macro-molecules could in principle provide answers to some of the …
and other biological macro-molecules could in principle provide answers to some of the …