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学术发表

  • 学术发表
Virtual Coformer Screening by Crystal Structure Predictions: Crucial Role of Crystallinity in Pharmaceutical Cocrystallization
  • 学术发表
A fluorophore’s electron-deficiency does matter in designing high-performance near-infrared fluorescent probes
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Computational Prediction of Mutational Effects on SARS-CoV-2 Binding by Relative Free Energy Calculations
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Prediction of the Relative Free Energies of Drug Polymorphs Above Zero Kelvin
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Computational Insights into Kinetic Hindrance Affecting Crystallization of Stable Forms of Active Pharmaceutical Ingredients
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Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods
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Guiding Lead Optimization for Solubility Improvement with Physics-Based Modeling
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Optimal Designs for Pairwise Calculation: an Application to Free Energy Perturbation in Minimizing Prediction Variability
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Solid-Form Transition Temperature Prediction from a Virtual Polymorph Screening: A Reality Check
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Solubility of paracetamol in ethanol by molecular dynamics using the extended Einstein crystal method and experiments
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Enhanced QM/MM sampling for free energy calculation of chemical reactions: A case study of double proton transfer
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Understanding the entropic effect in chorismate mutase reaction catalyzed by isochorismate-pyruvate lyase from Pseudomonas aeruginosa (PchB)†

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  • 学术发表
Integrating Multimodal AI with Encoded Medicinal Knowledge and Physics Simulations: A Unified Platform for Accelerated Drug Discovery from Patent Analysis to Potency Validation
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AI-Predicted Full-Spectrum UV Correction Factors: An Analyte-Standard-Free Framework for Reaction Yield Quantification
  • 学术发表, 未来化学
SureRoute: Toward a Hallucination-Free Self-Improving Platform for Retrosynthesis
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