{"entity": "researcher", "timestamp": "2026-09-28T23:05:32.476Z", "family": "Tan", "given": "Tianwei", "initials": "T", "orcid": "0000-0002-9471-8202", "affiliations": ["Beijing Key Lab of Bioprocess, College of Life Science and Technology, Beijing University of Chemical Technology , Box 53, 100029 Beijing, China."], "links": {"self": {"href": "https://publications-affiliated.scilifelab.se/researcher/6a23ab183378464abb4f4c6358edefd0.json"}, "display": {"href": "https://publications-affiliated.scilifelab.se/researcher/6a23ab183378464abb4f4c6358edefd0"}}, "publications": [{"entity": "publication", "iuid": "91407e28c5554c96827f8efb715d6af9", "links": {"self": {"href": "https://publications-affiliated.scilifelab.se/publication/91407e28c5554c96827f8efb715d6af9.json"}, "display": {"href": "https://publications-affiliated.scilifelab.se/publication/91407e28c5554c96827f8efb715d6af9"}}, "title": "Free-Energy Calculations of Ionic Hydration Consistent with the Experimental Hydration Free Energy of the Proton.", "authors": [{"family": "Zhang", "given": "Haiyang", "initials": "H", "orcid": "0000-0002-2410-7078", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/3d12cac156a44125896026fccb0dcd2f.json"}}, {"family": "Jiang", "given": "Yang", "initials": "Y", "orcid": "0000-0003-1100-9177", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/bcc7c97d552d42ed964b1e7a7a29be82.json"}}, {"family": "Yan", "given": "Hai", "initials": "H"}, {"family": "Yin", "given": "Chunhua", "initials": "C"}, {"family": "Tan", "given": "Tianwei", "initials": "T", "orcid": "0000-0002-9471-8202", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/6a23ab183378464abb4f4c6358edefd0.json"}}, {"family": "van der Spoel", "given": "David", "initials": "D", "orcid": "0000-0002-7659-8526", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/a5e69bc348284be9936c3f4ac9c6cb35.json"}}], "type": "journal article", "published": "2017-06-15", "journal": {"title": "J Phys Chem Lett", "issn": "1948-7185", "volume": "8", "issue": "12", "pages": "2705-2712", "issn-l": "1948-7185"}, "abstract": "Computational free-energy correction strategies and the choice of experimental proton hydration free energy, \u0394Gs*(H+), are analyzed to investigate the apparent controversy in experimental thermodynamics of ionic hydration. Without corrections, the hydration free-energy (\u0394Ghyd) calculations match experiments with \u0394Gs*(H+) = -1064 kJ/mol as reference. Using the Galvani surface potential the resulting (real) \u0394Ghyd are consistent with \u0394Gs*(H+) = -1098 kJ/mol. When applying, in an ad hoc manner, the discrete solvent correction, \u0394Ghyd matching the \"consensus\" \u0394Gs*(H+) of -1112 kJ/mol are obtained. This analysis rationalizes reports on \u0394Ghyd calculations for ions using different experimental references. For neutral amino acid side chains \u0394Ghyd are independent of the water model, whereas there are large differences in \u0394Ghyd due to the water model for charged species, suggesting that long-range ordering of water around ions yields an important contribution to the \u0394Ghyd. These differences are reduced significantly when applying consistent corrections, but to obtain the most accurate results it is recommended to use the water model belonging to the force field.", "doi": "10.1021/acs.jpclett.7b01125", "pmid": "28561580", "labels": [], "xrefs": [], "notes": [], "created": "2018-12-05T11:39:08.380Z", "modified": "2026-09-23T09:29:04.998Z"}]}