2 papers
physics.chem-ph2024
Efficient and Precise Force Field Optimization for Biomolecules Using DPA-2
Junhan Chang, Duo Zhang, Yuqing Deng +5
Molecular simulations are essential tools in computational chemistry, enabling the prediction and understanding of molecular interactions and thermodynamic properties of biomolecul…
q-bio.BM2024
Uni-Mol Docking V2: Towards Realistic and Accurate Binding Pose Prediction
Eric Alcaide, Zhifeng Gao, Guolin Ke +4
In recent years, machine learning (ML) methods have emerged as promising alternatives for molecular docking, offering the potential for high accuracy without incurring prohibitive…