Anton 3: twenty microseconds of molecular dynamics simulation before lunch
Anton 3 is the newest member in a family of supercomputers specially designed for atomic-
level simulation of molecules relevant to biology (eg, DNA, proteins, and drug molecules) …
level simulation of molecules relevant to biology (eg, DNA, proteins, and drug molecules) …
Scaling the leading accuracy of deep equivariant models to biomolecular simulations of realistic size
This work brings the leading accuracy, sample efficiency, and robustness of deep
equivariant neural networks to the extreme computational scale. This is achieved through a …
equivariant neural networks to the extreme computational scale. This is achieved through a …
The slow but steady rise of binding free energy calculations in drug discovery
H Xu - Journal of Computer-Aided Molecular Design, 2023 - Springer
Binding free energy calculations are increasingly used in drug discovery research to predict
protein-ligand binding affinities and to prioritize candidate drug molecules accordingly. It has …
protein-ligand binding affinities and to prioritize candidate drug molecules accordingly. It has …
Design and synthesis of novel benzimidazole derivatives as potential Pseudomonas aeruginosa anti-biofilm agents inhibiting LasR: Evidence from comprehensive …
Quorum sensing (QS) inhibition is one of the potential methods to target bacterial infection.
In this study, comprehensive molecular dynamics simulation (MDS) experiments were …
In this study, comprehensive molecular dynamics simulation (MDS) experiments were …
Exploring the binding process of lutein with hydroxypropyl-β-cyclodextrin: Multispectral and molecular simulation study
F Zhang, H Xu, Z Chen, T Li, X Li, D Zhou, C Wu… - Food …, 2024 - Elsevier
Lutein possesses various biological activities, including antioxidant and benefits for eye
health, but its application is hindered by poor water solubility and chemical instability. The …
health, but its application is hindered by poor water solubility and chemical instability. The …
Review of electrostatic force calculation methods and their acceleration in molecular dynamics packages using graphics processors
Molecular dynamics (MD) simulations probe the conformational repertoire of
macromolecular systems using Newtonian dynamic equations. The time scales of MD …
macromolecular systems using Newtonian dynamic equations. The time scales of MD …
[HTML][HTML] Uncovering the light absorption mechanism of the blue natural colorant allophycocyanin from Arthrospira platensis using molecular dynamics
Phycobiliproteins of the cyanobacterium Arthrospira platensis, known as Spirulina, are
protein-chromophore complexes which are used by the organism to capture light energy …
protein-chromophore complexes which are used by the organism to capture light energy …
Norlobaridone Inhibits Quorum Sensing-Dependent Biofilm Formation and Some Virulence Factors in Pseudomonas aeruginosa by Disrupting Its Transcriptional …
In the present study, norlobaridone (NBD) was isolated from Parmotrema and then
evaluated as a new potent quorum sensing (QS) inhibitor against Pseudomonas aeruginosa …
evaluated as a new potent quorum sensing (QS) inhibitor against Pseudomonas aeruginosa …
Exploring the potential of Halalkalibacterium halodurans laccase for endosulfan and chlorophacinone degradation: insights from molecular docking and molecular …
Pesticides are widely used in agriculture but at the same time, a majority of them are known
to cause serious harm to health and the environment. In the recent past, laccases have been …
to cause serious harm to health and the environment. In the recent past, laccases have been …
The specialized high-performance network on anton 3
Molecular dynamics (MD) simulation, a computationally intensive method that provides
invaluable insights into the behavior of biomolecules, typically requires large-scale …
invaluable insights into the behavior of biomolecules, typically requires large-scale …