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xtalpi

学术发表

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

学术发表

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

学术发表

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

学术发表

Harnessing Cloud Architecture for Crystal Structure Prediction Calculations

学术发表

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

学术发表

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

学术发表

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