#computational chemistry — top 20, last 30d
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Modeling Dual-Range Atomic Interactions with Physicochemical Principles for Molecular Force Fields.
(academic.oup.com)
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Bioinformatics 2026-08-08 | #simulation #force-fields #machine learning #computational chemistry | |
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MOZAIC: Compound Growth via In Silico Reactions and Global Optimization using Conformational Space Annealing.
(academic.oup.com)
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Bioinformatics 2026-08-07 | #drug discovery #computational chemistry #molecular-optimization #synthetic-accessibility |