Publications

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Novel Computational Approach to Guide Impurities Rejection by Crystallization: A Case Study of MRTX849 Impurities
Structural identification of vasodilator binding sites on the SUR2 subunit
Toward accurate and efficient dynamic computational strategy for heterogeneous catalysis: Temperature-dependent thermodynamics and kinetics for the chemisorbed on-surface CO
Boosting the predictive performance with aqueous solubility dataset curation
Emerging Landscape of Computational Modeling in Pharmaceutical Development
Scalable Bayesian Optimization Accelerates Process Optimization of Penicillin Production
Perspective on SAMPL and D3R blind prediction challenges for Physics-Based Free Energy Methods
Uncertainty Distribution of Crystal Structure Prediction
Virtual Coformer Screening by a Combined Machine Learning and Physics-based Approach
A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery
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
Polymorphism of Piroxicam: New Polymorphs by Melt Crystallization and Crystal Structure Prediction
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
Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods
Guiding Lead Optimization for Solubility Improvement with Physics-Based Modeling
Optimal Designs for Pairwise Calculation: an Application to Free Energy Perturbation in Minimizing Prediction Variability
Solid-Form Transition Temperature Prediction from a Virtual Polymorph Screening: A Reality Check
Solubility of paracetamol in ethanol by molecular dynamics using the extended Einstein crystal method and experiments
Enhanced QM/MM sampling for free energy calculation of chemical reactions: A case study of double proton transfer
Understanding the entropic effect in chorismate mutase reaction catalyzed by isochorismate-pyruvate lyase from Pseudomonas aeruginosa (PchB)†
Harnessing Cloud Architecture for Crystal Structure Prediction Calculations
Tuning peptide self-assembly by an in-tether chiral center
CHARMM Drude Polarizable Force Field for Glycosidic Linkages Involving Pyranoses and Furanoses
Proper balance of solvent-solute and solute-solute interactions in the treatment of the diffusion of glucose using the Drude polarizable force field

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Development of small molecule selective inhibitors with XFEP
Discovery of Novel Non-covalent GPX4 Potent Hits with XFEP
Discovery of Novel Leads Targeting a Highly Flexible Allosteric Site with XMolGen and XFEP