{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,5]],"date-time":"2026-05-05T16:37:55Z","timestamp":1777999075389,"version":"3.51.4"},"reference-count":36,"publisher":"Elsevier","isbn-type":[{"value":"9780128111079","type":"print"}],"license":[{"start":{"date-parts":[[2016,1,1]],"date-time":"2016-01-01T00:00:00Z","timestamp":1451606400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2016]]},"DOI":"10.1016\/bs.mie.2016.05.041","type":"book-chapter","created":{"date-parts":[[2016,7,3]],"date-time":"2016-07-03T03:15:11Z","timestamp":1467515711000},"page":"103-122","source":"Crossref","is-referenced-by-count":13,"title":["Modeling Mercury in Proteins"],"prefix":"10.1016","author":[{"given":"J.M.","family":"Parks","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"J.C.","family":"Smith","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"issue":"38","key":"10.1016\/bs.mie.2016.05.041_bb0005","doi-asserted-by":"crossref","first-page":"11271","DOI":"10.1021\/jp5045089","article-title":"Theoretical study of the formation of mercury (Hg2+) complexes in solution using an explicit solvation shell in implicit solvent calculations","volume":"118","author":"Afaneh","year":"2014","journal-title":"The Journal of Physical Chemistry B"},{"issue":"2","key":"10.1016\/bs.mie.2016.05.041_bb0010","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1007\/BF01114537","article-title":"Energy-adjusted ab initio pseudopotentials for the 2nd and 3rd row transition elements","volume":"77","author":"Andrae","year":"1990","journal-title":"Theoretica Chimica Acta"},{"issue":"7","key":"10.1016\/bs.mie.2016.05.041_bb0015","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","article-title":"Density-functional thermochemistry. 3. The role of exact exchange","volume":"98","author":"Becke","year":"1993","journal-title":"The Journal of Chemical Physics"},{"issue":"32","key":"10.1016\/bs.mie.2016.05.041_bb0020","doi-asserted-by":"crossref","first-page":"9709","DOI":"10.1021\/jp802665d","article-title":"Calculation of solvation free energies of charged solutes using mixed cluster\/continuum models","volume":"112","author":"Bryantsev","year":"2008","journal-title":"The Journal of Physical Chemistry B"},{"issue":"15","key":"10.1016\/bs.mie.2016.05.041_bb0025","doi-asserted-by":"crossref","first-page":"7612","DOI":"10.1093\/nar\/gkv681","article-title":"Structural basis of the mercury(II)-mediated conformational switching of the dual-function transcriptional regulator MerR","volume":"43","author":"Chang","year":"2015","journal-title":"Nucleic Acids Research"},{"issue":"19","key":"10.1016\/bs.mie.2016.05.041_bb0030","doi-asserted-by":"crossref","first-page":"6359","DOI":"10.1021\/ja00227a014","article-title":"Nuclear magnetic-resonance studies of the solution chemistry of metal-complexes. 25. Hg(thiol)3 complexes and Hg(Ii)-thiol ligand-exchange kinetics","volume":"110","author":"Cheesman","year":"1988","journal-title":"Journal of the American Chemical Society"},{"key":"10.1016\/bs.mie.2016.05.041_bb9000","doi-asserted-by":"crossref","first-page":"290","DOI":"10.1128\/AEM.59.1.290-295.1993","article-title":"Cobalamin-mediated mercury methylation by Desulfovibrio desulfuricans LS","volume":"59","author":"Choi","year":"1993","journal-title":"Applied and Environmental Microbiology"},{"key":"10.1016\/bs.mie.2016.05.041_bb9005","doi-asserted-by":"crossref","first-page":"1342","DOI":"10.1128\/AEM.60.4.1342-1346.1994","article-title":"Enzymatic catalysis of mercury methylation by Desulfovibrio desulfuricans LS","volume":"60","author":"Choi","year":"1994","journal-title":"Applied and Environmental Microbiology"},{"key":"10.1016\/bs.mie.2016.05.041_bb9010","doi-asserted-by":"crossref","first-page":"4072","DOI":"10.1128\/AEM.60.11.4072-4077.1994","article-title":"Metabolic pathways leading to mercury methylation in Desulfovibrio desulfuricans LS","volume":"60","author":"Choi","year":"1994","journal-title":"Applied and Environmental Microbiology"},{"key":"10.1016\/bs.mie.2016.05.041_bb0035","doi-asserted-by":"crossref","first-page":"166","DOI":"10.1016\/j.gca.2013.03.001","article-title":"Anaerobic oxidation of Hg(0) and methylmercury formation by Desulfovibrio desulfuricans ND132","volume":"112","author":"Colombo","year":"2013","journal-title":"Geochimica et Cosmochimica Acta"},{"key":"10.1016\/bs.mie.2016.05.041_bb0040","doi-asserted-by":"crossref","first-page":"121","DOI":"10.1038\/ngeo2629","article-title":"A physiological role for Hg(II) during phototrophic growth","volume":"9","author":"Gregoire","year":"2016","journal-title":"Nature Geoscience"},{"key":"10.1016\/bs.mie.2016.05.041_bb0045","doi-asserted-by":"crossref","first-page":"154104","DOI":"10.1063\/1.3382344","article-title":"A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu","volume":"132","author":"Grimme","year":"2010","journal-title":"The Journal of Chemical Physics"},{"issue":"7","key":"10.1016\/bs.mie.2016.05.041_bb0050","doi-asserted-by":"crossref","first-page":"1456","DOI":"10.1002\/jcc.21759","article-title":"Effect of the damping function in dispersion corrected density functional theory","volume":"32","author":"Grimme","year":"2011","journal-title":"Journal of Computational Chemistry"},{"issue":"2","key":"10.1016\/bs.mie.2016.05.041_bb0055","doi-asserted-by":"crossref","first-page":"393","DOI":"10.1016\/j.bpj.2014.06.013","article-title":"Structure and dynamics of a compact state of a multidomain protein, the mercuric ion reductase","volume":"107","author":"Hong","year":"2014","journal-title":"Biophysical Journal"},{"issue":"3","key":"10.1016\/bs.mie.2016.05.041_bb0060","doi-asserted-by":"crossref","first-page":"639","DOI":"10.1016\/j.jmb.2011.08.042","article-title":"Structural characterization of intramolecular Hg (2+) transfer between flexibly linked domains of mercuric ion reductase","volume":"413","author":"Johs","year":"2011","journal-title":"Journal of Molecular Biology"},{"issue":"2","key":"10.1016\/bs.mie.2016.05.041_bb0065","doi-asserted-by":"crossref","first-page":"938","DOI":"10.1074\/jbc.M807143200","article-title":"Crystal structures of the organomercurial lyase MerB in its free and mercury-bound forms insights into the mechanism of methylmercury degradation","volume":"284","author":"Lafrance-Vanasse","year":"2009","journal-title":"The Journal of Biological Chemistry"},{"issue":"46","key":"10.1016\/bs.mie.2016.05.041_bb0070","doi-asserted-by":"crossref","first-page":"7211","DOI":"10.1021\/bi500608u","article-title":"X-ray structure of a Hg2+ complex of mercuric reductase (MerA) and quantum mechanical\/molecular mechanical study of Hg2+ transfer between the C-Terminal and buried catalytic site cysteine pairs","volume":"53","author":"Lian","year":"2014","journal-title":"Biochemistry"},{"issue":"18","key":"10.1016\/bs.mie.2016.05.041_bb0075","doi-asserted-by":"crossref","first-page":"6378","DOI":"10.1021\/jp810292n","article-title":"Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions","volume":"113","author":"Marenich","year":"2009","journal-title":"The Journal of Physical Chemistry B"},{"issue":"37","key":"10.1016\/bs.mie.2016.05.041_bb0080","doi-asserted-by":"crossref","first-page":"13278","DOI":"10.1021\/ja9016123","article-title":"Mechanism of Hg\u2013C protonolysis in the organomercurial lyase MerB","volume":"131","author":"Parks","year":"2009","journal-title":"Journal of the American Chemical Society"},{"issue":"6125","key":"10.1016\/bs.mie.2016.05.041_bb0085","doi-asserted-by":"crossref","first-page":"1332","DOI":"10.1126\/science.1230667","article-title":"The genetic basis for bacterial mercury methylation","volume":"339","author":"Parks","year":"2013","journal-title":"Science"},{"issue":"23","key":"10.1016\/bs.mie.2016.05.041_bb0090","doi-asserted-by":"crossref","first-page":"13244","DOI":"10.1103\/PhysRevB.45.13244","article-title":"Accurate and simple analytic representation of the electron-gas correlation-energy","volume":"45","author":"Perdew","year":"1992","journal-title":"Physical Review B"},{"issue":"12","key":"10.1016\/bs.mie.2016.05.041_bb0095","doi-asserted-by":"crossref","first-page":"8800","DOI":"10.1103\/PhysRevB.33.8800","article-title":"Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation","volume":"33","author":"Perdew","year":"1986","journal-title":"Physical Review B"},{"issue":"4\u20135","key":"10.1016\/bs.mie.2016.05.041_bb0100","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1007\/s00214-005-0681-9","article-title":"Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements","volume":"114","author":"Peterson","year":"2005","journal-title":"Theoretical Chemistry Accounts"},{"issue":"32","key":"10.1016\/bs.mie.2016.05.041_bb0105","doi-asserted-by":"crossref","first-page":"10287","DOI":"10.1021\/bi0259148","article-title":"The roles of thiols in the bacterial organomercurial lyase (MerB)","volume":"41","author":"Pitts","year":"2002","journal-title":"Biochemistry"},{"issue":"12","key":"10.1016\/bs.mie.2016.05.041_bb0110","doi-asserted-by":"crossref","first-page":"1873","DOI":"10.1016\/j.bbapap.2008.08.012","article-title":"Acetogenesis and the Wood-Ljungdahl pathway of CO2 fixation","volume":"1784","author":"Ragsdale","year":"2008","journal-title":"Biochimica et Biophysica Acta"},{"issue":"1","key":"10.1016\/bs.mie.2016.05.041_bb0115","doi-asserted-by":"crossref","first-page":"555","DOI":"10.1021\/ct300296k","article-title":"Cluster-continuum calculations of hydration free energies of anions and group 12 divalent cations","volume":"9","author":"Riccardi","year":"2013","journal-title":"Journal of Chemical Theory and Computation"},{"issue":"14","key":"10.1016\/bs.mie.2016.05.041_bb0120","doi-asserted-by":"crossref","first-page":"2317","DOI":"10.1021\/jz401075b","article-title":"Why mercury prefers soft ligands","volume":"4","author":"Riccardi","year":"2013","journal-title":"Journal of Physical Chemistry Letters"},{"issue":"2","key":"10.1016\/bs.mie.2016.05.041_bb0125","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1038\/ngeo412","article-title":"High methylation rates of mercury bound to cysteine by Geobacter sulfurreducens","volume":"2","author":"Schaefer","year":"2009","journal-title":"Nature Geoscience"},{"issue":"21","key":"10.1016\/bs.mie.2016.05.041_bb0130","doi-asserted-by":"crossref","first-page":"8714","DOI":"10.1073\/pnas.1105781108","article-title":"Active transport, substrate specificity, and methylation of Hg(II) in anaerobic bacteria","volume":"108","author":"Schaefer","year":"2011","journal-title":"Proceedings of the National Academy of Sciences of the United States of America"},{"issue":"7","key":"10.1016\/bs.mie.2016.05.041_bb0135","doi-asserted-by":"crossref","first-page":"1198","DOI":"10.1002\/anie.200802019","article-title":"QM\/MM methods for biomolecular systems","volume":"48","author":"Senn","year":"2009","journal-title":"Angewandte Chemie (International Edition in English)"},{"issue":"3","key":"10.1016\/bs.mie.2016.05.041_bb0140","doi-asserted-by":"crossref","first-page":"323","DOI":"10.1002\/wcms.13","article-title":"The quantum chemical cluster approach for modeling enzyme reactions","volume":"1","author":"Siegbahn","year":"2011","journal-title":"WIREs Computational Molecular Science"},{"issue":"9","key":"10.1016\/bs.mie.2016.05.041_bb0145","doi-asserted-by":"crossref","first-page":"3205","DOI":"10.1128\/AEM.00217-15","article-title":"Site-directed mutagenesis of HgcA and HgcB reveals amino acid residues important for mercury methylation","volume":"81","author":"Smith","year":"2015","journal-title":"Applied and Environmental Microbiology"},{"issue":"22","key":"10.1016\/bs.mie.2016.05.041_bb0150","doi-asserted-by":"crossref","first-page":"5673","DOI":"10.1021\/ja01118a060","article-title":"Reactions between mercuric mercury and cysteine and glutathione. Apparent dissociation constants, heats and entropies of formation of various forms of mercuric mercapto-cysteine and mercapto-glutathione","volume":"75","author":"Stricks","year":"1953","journal-title":"Journal of the American Chemical Society"},{"issue":"39","key":"10.1016\/bs.mie.2016.05.041_bb0155","doi-asserted-by":"crossref","first-page":"14331","DOI":"10.1073\/pnas.0601420103","article-title":"Structural insights into methyltransfer reactions of a corrinoid iron-sulfur protein involved in acetyl-CoA synthesis","volume":"103","author":"Svetlitchnaia","year":"2006","journal-title":"Proceedings of the National Academy of Sciences of the United States of America"},{"issue":"2","key":"10.1016\/bs.mie.2016.05.041_bb0160","doi-asserted-by":"crossref","first-page":"227","DOI":"10.1016\/0022-2836(76)90311-9","article-title":"Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme","volume":"103","author":"Warshel","year":"1976","journal-title":"Journal of Molecular Biology"},{"issue":"2","key":"10.1016\/bs.mie.2016.05.041_bb0165","doi-asserted-by":"crossref","first-page":"772","DOI":"10.1021\/ic401992y","article-title":"Mercury methylation by HgcA: Theory supports carbanion transfer to Hg(II)","volume":"53","author":"Zhou","year":"2014","journal-title":"Inorganic Chemistry"}],"container-title":["Methods in Enzymology","Computational Approaches for Studying Enzyme Mechanism Part B"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0076687916300763?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0076687916300763?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2020,9,23]],"date-time":"2020-09-23T07:38:35Z","timestamp":1600846715000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0076687916300763"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2016]]},"ISBN":["9780128111079"],"references-count":36,"URL":"https:\/\/doi.org\/10.1016\/bs.mie.2016.05.041","relation":{},"ISSN":["0076-6879"],"issn-type":[{"value":"0076-6879","type":"print"}],"subject":[],"published":{"date-parts":[[2016]]}}}