All-atom biomolecular simulation in the exascale era

TL Beck, P Carloni, DN Asthagiri - Journal of Chemical Theory and …, 2024 - ACS Publications
Exascale supercomputers have opened the door to dynamic simulations, facilitated by AI/ML
techniques, that model biomolecular motions over unprecedented length and time scales …

High performance-oriented computer aided drug design approaches in the exascale era

A Rizzi, D Mandelli - Expert Opinion on Drug Discovery, 2025 - Taylor & Francis
Introduction In 2023, the first exascale supercomputer was opened to the public in the US.
With a demonstrated 1.1 exaflops of performance, Frontier represents an unprecedented …

Computational Medicine in the Exascale Computing Era: Applications at the Oak Ridge Leadership Computing Facility

GD Tourassi - 2023 IEEE John Vincent Atanasoff International …, 2023 - ieeexplore.ieee.org
Computational medicine has revolutionized healthcare by leveraging cutting-edge
computing technologies to advance medical research and improve patient outcomes. For …

Research on Prediction Algorithm of Active Sites of BRET Protein Based on Deep Learning

G Shan, S Shu - 2024 3rd International Conference on Data …, 2024 - ieeexplore.ieee.org
As an important executor of life activities, the accurate identification of protein's active sites is
of great significance for understanding biological functions, drug design and protein Project …

Development of the scoring function for protein ligand binding affinity by implementing graph-theory based approaches

S Singh, NA Murugan - 2024 - repository.iiitd.edu.in
Scoring functions are essential to computational drug discovery since they evaluate or
predict a ligand's binding affinity to its target protein. These functions rank the goodness of fit …