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Templated Nucleation of Clotrimazole and Ketoprofen on Polymer Substrates
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Tale of Two Polymorphs: Investigating the Structural Differences and Dynamic Relationship between Nirmatrelvir Solid Forms (Paxlovid)
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WUREN: Whole-modal union representation for epitope prediction
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Structural insights into drug transport by an aquaglyceroporin
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Towards the efficient design of shared neoantigen peptide cancer vaccines using artificial intelligence
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Application scenario-oriented molecule generation platform developed for drug discovery
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Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation
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Hit Identification Driven by Combining Artificial Intelligence and Computational Chemistry Methods: A PI5P4K-β Case Study
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Cocrystal Synthesis through Crystal Structure Prediction
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Effect of Polymer Additives on the Crystal Habit of Metformin HCl
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Absolute Configuration Determination of Chiral API Molecules by MicroED Analysis of Cocrystal Powders Formed Based on Cocrystal Propensity Prediction Calculations
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DORN1 and GORK regulate stomatal closure in Arabidopsis mediated by volatile organic compound ethyl vinyl ketone

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案例分享 | 计算化学驱动——高效低耗的ASD筛选新方案

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