Efficient High-Throughput DNA Breathing Features Generation Using Jax-EPBD.

ABSTRACT: DNA breathing dynamics-transient base-pair opening and closing due to thermal fluctuations-are vital for processes like transcription, replication, and repair. Traditional models, such as the Extended Peyrard-Bishop-Dauxois (EPBD), provide insights into these dynamics but are computationally limited for long sequences. We present JAX-EPBD, a high-throughput Langevin molecular dynamics framework leveraging JAX for GPU-accelerated simulations, achieving up to 30x speedup and superior scalability compared to the original C-based EPBD implementation. JAX-EPBD efficiently captures time-dependent behaviors, including bubble lifetimes and base flipping kinetics, enabling genome-scale analyses. Applying it to transcription factor (TF) binding affinity prediction using SELEX datasets,

SUBMITTER: Inan TT 

PROVIDER: S-EPMC11661089 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature