Discovery Chemistry – XtalPi

Discovery Chemistry

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Discovery Chemistry, Publications

SureRoute: Toward a Hallucination-Free Self-Improving Platform for Retrosynthesis

Discovery Chemistry, Publications

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

Discovery Chemistry, Publications, Small Molecule Drug Discovery

Scalable Bayesian Optimization Accelerates Process Optimization of Penicillin Production

Discovery Chemistry, Publications, Small Molecule Drug Discovery

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

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

Discovery Chemistry, Publications

Computational Modeling of the Disulfide Cross-Linking Reaction

Discovery Chemistry, Publications

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

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)†

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