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  • 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
  • Biotech, Case Studies, Small Molecule Drug Discovery
Lead Identification – Discovering Selective Inhibitors Against an Unreported Binding Pocket of SMARCA2 via a Rational Drug Design Approach
hit discovery
  • News
XtalPi’s AI Platform Validated as Partner Companies Secure IND Approvals and Major Funding
  • News
XtalPi Debuts on HKEX Main Board as First 18C Listing, Pioneering AI + Robotics Innovation
XtalGazer | Advanced Solid State Research for Drug Discovery
  • News
XtalPi Launches XtalGazer™: Revolutionizing Drug Crystallization with AI-Driven Precision
  • News
Dr. Ma Jian Meets Hong Kong Chief Executive John Lee, Signs MoU with Hetao Shenzhen-Hong Kong Innovation Cooperation Zone
  • News
Singapore Deputy Prime Minister Heng Swee Keat Visits XtalPi, Commends AI-Driven Innovations

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  • Video Library
Unlock Faster, Smarter Polymorph Screening with XtalGazer™ CSP
  • Video Library
Unlock Faster, More Accurate Drug Discovery with XFEP
  • Publications, Solid State Research
Templated Nucleation of Clotrimazole and Ketoprofen on Polymer Substrates
  • Autonomous Lab Solution
Platform Overview
XmartChem Intelligent Synthesis Workstation
ChemPlus® Desktop Solid Dispenser
  • Software
PatSight Patent Extraction tool
XFEP High Accuracy Free Energy Calculation Tool
XMolGen Generative Chemistry Tool
  • Drug Discovery
Hit Discovery
Hit or Lead Optimization
Biology Capabilities
PepiX: Pepitide Platform
  • Discovery Chemistry
Automation-aided Chemical Synthesis
Focused Library
Building Blocks
  • Solid State Research
XtalGazer™Solid State Research Solution
Experimental Solid-State R&D
Solid-State Chemistry Computational Solutions
Crystal Structure Determination
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