学术发表

Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies

Selecting a Stable Solid Form of Remdesivir Using Microcrystal Electron Diffraction and Crystal Structure Prediction

Novel Physics-based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization Series

Current State-of-the-art In-house and Cloud-Based Applications of Virtual Polymorph Screening of Pharmaceutical Compounds: A Challenging Case of AZD1305

Rich Polymorphism in nicotinamide revealed by melt crystallization and crystal structure prediction

Computational Modeling of the Disulfide Cross-Linking Reaction

Virtual Coformer Screening by Crystal Structure Predictions: Crucial Role of Crystallinity in Pharmaceutical Cocrystallization

A fluorophore’s electron-deficiency does matter in designing high-performance near-infrared fluorescent probes

Computational Prediction of Mutational Effects on SARS-CoV-2 Binding by Relative Free Energy Calculations

Prediction of the Relative Free Energies of Drug Polymorphs Above Zero Kelvin

Computational Insights into Kinetic Hindrance Affecting Crystallization of Stable Forms of Active Pharmaceutical Ingredients