Comparison of Implicit and Explicit Solvent Models for the Calculation of Solvation Free Energy in Organic Solvents

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  • Jin Zhang
    Department of Chemistry and Soft Matter Research Center, Zhejiang University, Hangzhou 310027, China
  • Haiyang Zhang
    Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, 100083 Beijing, China
  • Tao Wu
    Department of Chemistry and Soft Matter Research Center, Zhejiang University, Hangzhou 310027, China
  • Qi Wang
    Department of Chemistry and Soft Matter Research Center, Zhejiang University, Hangzhou 310027, China
  • David van der Spoel
    Uppsala Center for Computational Chemistry, Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, Husargatan 3, Box 596, SE-75124 Uppsala, Sweden

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