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Novel Computational Approach to Guide Impurities Rejection by Crystallization: A Case Study of MRTX849 Impurities
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Structural identification of vasodilator binding sites on the SUR2 subunit
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Toward accurate and efficient dynamic computational strategy for heterogeneous catalysis: Temperature-dependent thermodynamics and kinetics for the chemisorbed on-surface CO
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Boosting the predictive performance with aqueous solubility dataset curation
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Emerging Landscape of Computational Modeling in Pharmaceutical Development
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Scalable Bayesian Optimization Accelerates Process Optimization of Penicillin Production
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Perspective on SAMPL and D3R blind prediction challenges for Physics-Based Free Energy Methods
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Uncertainty Distribution of Crystal Structure Prediction
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Virtual Coformer Screening by a Combined Machine Learning and Physics-based Approach
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A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery
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Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies
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Selecting a Stable Solid Form of Remdesivir Using Microcrystal Electron Diffraction and Crystal Structure Prediction
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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
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Current State-of-the-art In-house and Cloud-Based Applications of Virtual Polymorph Screening of Pharmaceutical Compounds: A Challenging Case of AZD1305
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Polymorphism of Piroxicam: New Polymorphs by Melt Crystallization and Crystal Structure Prediction
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Rich Polymorphism in nicotinamide revealed by melt crystallization and crystal structure prediction
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Computational Modeling of the Disulfide Cross-Linking Reaction
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Virtual Coformer Screening by Crystal Structure Predictions: Crucial Role of Crystallinity in Pharmaceutical Cocrystallization
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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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Harnessing Cloud Architecture for Crystal Structure Prediction Calculations
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Tuning peptide self-assembly by an in-tether chiral center
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CHARMM Drude Polarizable Force Field for Glycosidic Linkages Involving Pyranoses and Furanoses
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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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Case Studies
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Software
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XFEP
Development of small molecule selective inhibitors with XFEP
Case Studies
,
Software
,
XFEP
Discovery of Novel Non-covalent GPX4 Potent Hits with XFEP
Case Studies
,
Software
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XFEP
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XmolGen
Discovery of Novel Leads Targeting a Highly Flexible Allosteric Site with XMolGen and XFEP