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A"},{"issue":"26","key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"7968","DOI":"10.1021\/ja00260a006","volume":"109","author":"Bader R. F. W.","year":"1987","journal-title":"J. Am. Chem. Soc."},{"issue":"5","key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","volume":"33","author":"Lu T.","year":"2012","journal-title":"J. Comput. Chem."},{"issue":"12","key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"681","DOI":"10.1007\/s10822-007-9133-z","volume":"21","author":"Shelley J. C.","year":"2007","journal-title":"J. Comput.-Aided Mol. Des."},{"issue":"6","key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"591","DOI":"10.1007\/s10822-010-9349-1","volume":"24","author":"Greenwood J. R.","year":"2010","journal-title":"J. Comput.-Aided Mol. Des."},{"issue":"14","key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"1336","DOI":"10.2174\/156802607781696846","volume":"7","author":"Voth A. R.","year":"2007","journal-title":"Curr. Top. Med. Chem."},{"issue":"18","key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"4224","DOI":"10.1002\/cphc.201200605","volume":"13","author":"Forni A.","year":"2012","journal-title":"ChemPhysChem"},{"issue":"16","key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"2911","DOI":"10.1002\/anie.200806219","volume":"48","author":"Matter H.","year":"2009","journal-title":"Angew. Chem., Int. Ed."},{"issue":"50","key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"19357","DOI":"10.1021\/jp962071j","volume":"100","author":"Svensson M.","year":"1996","journal-title":"J. Phys. Chem."},{"issue":"0","key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/S0166-1280(98)00475-8","volume":"461","author":"Dapprich S.","year":"1999","journal-title":"J. Mol. Struct. 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U.S.A."},{"issue":"4","key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"704","DOI":"10.1002\/prot.20660","volume":"61","author":"Li H.","year":"2005","journal-title":"Proteins"},{"issue":"3","key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"765","DOI":"10.1002\/prot.22102","volume":"73","author":"Bas D. C.","year":"2008","journal-title":"Proteins"},{"issue":"2","key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"525","DOI":"10.1021\/ct100578z","volume":"7","author":"Olsson M. H. M.","year":"2011","journal-title":"J. Chem. Theory Comput."},{"issue":"7","key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"2284","DOI":"10.1021\/ct200133y","volume":"7","author":"S\u00f8ndergaard C. R.","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"W368","DOI":"10.1093\/nar\/gki464","volume":"33","author":"Gordon J. 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