September 25, 2025 article Open access Toward Improving Multiple Time Step QM/MM Simulations with Δ-Machine Learning The Journal of Physical Chemistry B DOI: 10.1021/acs.jpcb.5c05255 Full text (OA) OpenAlex Authors 0 Author list not loaded yet. Cited by 0 stored of 4 References 2 Search Sort Most cited Newest Oldest Patent citations Title Any typearticle review book-chapter conference-paper preprint dissertation book dataset other Any fieldAgricultural and Biological Sciences Arts and Humanities Biochemistry, Genetics and Molecular Biology Business, Management and Accounting Chemical Engineering Chemistry Computer Science Decision Sciences Dentistry Earth and Planetary Sciences Economics, Econometrics and Finance Energy Engineering Environmental Science Health Professions Immunology and Microbiology Materials Science Mathematics Medicine Neuroscience Nursing Pharmacology, Toxicology and Pharmaceutics Physics and Astronomy Psychology Social Sciences Veterinary Open access How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided enhanced sampling algorithms 2024 Current Opinion in Structural Biology review Computer Science Computational Drug Discovery Methods Open access 20 citations Free energies at QM accuracy from force fields via multimap targeted estimation 2023 Proceedings of the National Academy of Sciences article Computer Science Computational Drug Discovery Methods Open access 19 citations 2 results