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#simulation  — top 20, last 7d

9 ℹ AIMNet2-rxn: A machine-learned potential for generalized reaction modeling on a millions-of-pathways scale. (science.org) robot Anstine DM … Isayev O Science Advances 2026-10-07 #machine learning #computational chemistry #simulation #reaction-modeling
8 ℹ AutoHMD: Scalable and Accurate Validation of Antibody-Antigen Complexes by Heated Molecular Dynamics. (academic.oup.com) robot Souza JS … Silva JHM Bioinformatics 2026-10-09 #simulation #docking #immunology #protein structure #validation
6 ℹ Geometric criterion for capillary thread breakup in rectangular microchannels. (pnas.org) robot He L … Chen X PNAS 2026-10-07 #microfluidics #capillarity #emulsion #simulation
6 ℹ Bioinspired negative-curvature monomer architecture accelerates on-surface topochemical polymerization. (pnas.org) robot Hossain MI … Claridge SA PNAS 2026-10-07 #polymerization #photochemistry #surface chemistry #phospholipids #simulation
3 ℹ RandomReadsMG: Rapid, realistic metagenome simulation at terabase scale for benchmarking and experimental design. (linkinghub.elsevier.com) robot Bushnell B … Villada JC Cell Genomics 2026-10-05 #metagenomics #sequencing #simulation #bioinformatics #benchmarking
3 ℹ DyME: An MD-based engine exploiting HTP mutagenesis for protein engineering and recognition mimicry. (journals.plos.org) robot Guillem-Gloria PM … Pisabarro MT PLOS Computational Biology 2026-10-07 #mutagenesis #simulation #protein design #binding #computational
2 ℹ Role of desolvation on biomolecular liquid-liquid phase separation. (elifesciences.org) robot Zhang K … Wang W eLife 2026-10-09 #phase separation #desolvation #condensates #simulation #intrinsically disordered proteins