Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case
Exascale computing has been a dream for ages and is close to becoming a reality that will
impact how molecular simulations are being performed, as well as the quantity and quality of …
impact how molecular simulations are being performed, as well as the quantity and quality of …
Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning-and physics-based simulations on high …
The race to meet the challenges of the global pandemic has served as a reminder that the
existing drug discovery process is expensive, inefficient and slow. There is a major …
existing drug discovery process is expensive, inefficient and slow. There is a major …
Ensemble-Based Approaches Ensure Reliability and Reproducibility
It is increasingly widely recognized that ensemble-based approaches are required to
achieve reliability, accuracy, and precision in molecular dynamics calculations. The purpose …
achieve reliability, accuracy, and precision in molecular dynamics calculations. The purpose …
Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations
Active learning (AL) is a specific instance of sequential experimental design and uses
machine learning to intelligently choose the next data point or batch of molecular structures …
machine learning to intelligently choose the next data point or batch of molecular structures …
Accelerating COVID-19 drug discovery with high-performance computing
A Heifetz - High Performance Computing for Drug Discovery and …, 2023 - Springer
The recent COVID-19 pandemic has served as a timely reminder that the existing drug
discovery is a laborious, expensive, and slow process. Never has there been such global …
discovery is a laborious, expensive, and slow process. Never has there been such global …
Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand–Protein Interactions and Allostery in SARS-CoV-2 Targets
We subject a series of five protein–ligand systems which contain important SARS-CoV-2
targets, 3-chymotrypsin-like protease (3CLPro), papain-like protease, and adenosine ribose …
targets, 3-chymotrypsin-like protease (3CLPro), papain-like protease, and adenosine ribose …
Integrative network pharmacology and in silico analyses identify the anti-omicron SARS-CoV-2 potential of eugenol
Y Liu - Heliyon, 2023 - cell.com
Eugenol as a natural product is the source of isoniazid, and purified eugenol is extensively
used in the cosmetics industry and the productive processes of edible spices. Accumulating …
used in the cosmetics industry and the productive processes of edible spices. Accumulating …
Equilibrium and Nonequilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calculations
Free energy calculations for protein–ligand complexes have become widespread in recent
years owing to several conceptual, methodological and technological advances. Central …
years owing to several conceptual, methodological and technological advances. Central …
[PDF][PDF] Euphorbia neriifolia L. phytochemical lead compounds discovered using pharmacoinformatic methods as possible SARS CoV-2 main protease inhibitors
V Malviya, M Tawar, P Burange, R Bairagi… - Journal of Research in …, 2023 - academia.edu
The corona virus (CoV) family's emerging SARS-CoV-2 strain potentially causes one of the
most catastrophic COVID-19 pandemics in mankind. Other than vaccines for preventing …
most catastrophic COVID-19 pandemics in mankind. Other than vaccines for preventing …
Which corners to cut? Guidelines on choosing optimal settings to maximise sampling with limited computational resources
Despite the increasingly wide availability of computational resources, it is still challenging for
researchers to perform comprehensive molecular dynamics (MD) simulations on an …
researchers to perform comprehensive molecular dynamics (MD) simulations on an …