Publications Archives - XtalPi

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Publications, Solid State Research

Templated Nucleation of Clotrimazole and Ketoprofen on Polymer Substrates

Publications, Small Molecule Drug Discovery, Solid State Research

Tale of Two Polymorphs: Investigating the Structural Differences and Dynamic Relationship between Nirmatrelvir Solid Forms (Paxlovid)

Publications, Solid State Research

Cocrystal Synthesis through Crystal Structure Prediction

Publications, Solid State Research, Solid State Research

Effect of Polymer Additives on the Crystal Habit of Metformin HCl

Publications, Small Molecule Drug Discovery, Solid State Research

Novel Computational Approach to Guide Impurities Rejection by Crystallization: A Case Study of MRTX849 Impurities

Publications, Small Molecule Drug Discovery

Structural identification of vasodilator binding sites on the SUR2 subunit

Discovery Chemistry, Publications

Toward accurate and efficient dynamic computational strategy for heterogeneous catalysis: Temperature-dependent thermodynamics and kinetics for the chemisorbed on-surface CO

Publications, Small Molecule Drug Discovery

Boosting the predictive performance with aqueous solubility dataset curation

Publications, Small Molecule Drug Discovery

Emerging Landscape of Computational Modeling in Pharmaceutical Development

Discovery Chemistry, Publications, Small Molecule Drug Discovery

Scalable Bayesian Optimization Accelerates Process Optimization of Penicillin Production

Publications, Small Molecule Drug Discovery, Software, XFEP

Perspective on SAMPL and D3R blind prediction challenges for Physics-Based Free Energy Methods

Publications, Solid State Research

Uncertainty Distribution of Crystal Structure Prediction

Discovery Chemistry, Publications, Small Molecule Drug Discovery

Virtual Coformer Screening by a Cng and Physics-based ombined Machine LearniApproach

Publications, Small Molecule Drug Discovery, Software, XFEP

A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery

Publications, Small Molecule Drug Discovery, Software, XFEP

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

Publications, Solid State Research

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

Publications, Small Molecule Drug Discovery

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

Discovery Chemistry, Publications, Small Molecule Drug Discovery

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

Publications, Solid State Research

Polymorphism of Piroxicam: New Polymorphs by Melt Crystallization and Crystal Structure Prediction

Publications, Solid State Research

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

Discovery Chemistry, Publications

Computational Modeling of the Disulfide Cross-Linking Reaction

Publications, Solid State Research

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

Discovery Chemistry, Publications

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

Publications, Small Molecule Drug Discovery, Solid State Research

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

Publications, Small Molecule Drug Discovery, Solid State Research

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

Publications, Small Molecule Drug Discovery, Solid State Research

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

Publications, Small Molecule Drug Discovery, Solid State Research

Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods

Publications, Small Molecule Drug Discovery

Guiding Lead Optimization for Solubility Improvement with Physics-Based Modeling

Publications, Small Molecule Drug Discovery, Software, XFEP

Optimal Designs for Pairwise Calculation: an Application to Free Energy Perturbation in Minimizing Prediction Variability

Publications, Solid State Research

Solid-Form Transition Temperature Prediction from a Virtual Polymorph Screening: A Reality Check

Publications, Solid State Research

Solubility of paracetamol in ethanol by molecular dynamics using the extended Einstein crystal method and experiments

Discovery Chemistry, Publications, Software, XFEP

Enhanced QM/MM sampling for free energy calculation of chemical reactions: A case study of double proton transfer

Discovery Chemistry, Publications

Understanding the entropic effect in chorismate mutase reaction catalyzed by isochorismate-pyruvate lyase from Pseudomonas aeruginosa (PchB)†

Publications, Solid State Research

Harnessing Cloud Architecture for Crystal Structure Prediction Calculations

Discovery Chemistry, Publications

Tuning peptide self-assembly by an in-tether chiral center

Discovery Chemistry, Publications

CHARMM Drude Polarizable Force Field for Glycosidic Linkages Involving Pyranoses and Furanoses

Discovery Chemistry, Publications

Proper balance of solvent-solute and solute-solute interactions in the treatment of the diffusion of glucose using the Drude polarizable force field