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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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    案例分享 | 计算化学驱动——高效低耗的ASD筛选新方案

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