65 citations
- Barcelona Supercomputing CenterES1 paper
- Biologie Moléculaire Structurale et Processus InfectieuxFR1 paper
- Budapest University of Technology and EconomicsHU1 paper
- Center for Theoretical Biological PhysicsUS1 paper
- Centre National de la Recherche ScientifiqueFR1 paper
- Chicago Institute for PsychoanalysisUS1 paper
- City University of New YorkUS1 paper
- Cleveland Clinic Lerner College of MedicineUS1 paper
- College of Staten IslandUS1 paper
- Courant Institute of Mathematical SciencesUS1 paper
- École Polytechnique Fédérale de LausanneCH1 paper
- European Bioinformatics InstituteGB1 paper
2 papers
physics.chem-ph2026
Developing a Machine-Learning Interatomic Potential for Non-Covalent Interactions in Proteins
Lejia Zeng, Xintong Zhang, Yuchan Pei +4
Machine learning interatomic potentials (MLIPs) enable efficient modeling of molecular interactions with quantum mechanical (QM) accuracy. However, constructing robust and represen…
q-bio.BM2024★ 65 cited
The need to implement FAIR principles in biomolecular simulations
Rommie Amaro, Johan Åqvist, Ivet Bahar +125
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necess…