{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,16]],"date-time":"2026-05-16T14:40:45Z","timestamp":1778942445239,"version":"3.51.4"},"reference-count":54,"publisher":"Springer Science and Business Media LLC","issue":"4","license":[{"start":{"date-parts":[[2017,3,13]],"date-time":"2017-03-13T00:00:00Z","timestamp":1489363200000},"content-version":"unspecified","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"funder":[{"DOI":"10.13039\/501100008530","name":"FEDER","doi-asserted-by":"crossref","award":["POCI\/01\/0145\/FEDER\/007728"],"award-info":[{"award-number":["POCI\/01\/0145\/FEDER\/007728"]}],"id":[{"id":"10.13039\/501100008530","id-type":"DOI","asserted-by":"crossref"}]},{"name":"FCT\/MEC, Funda\u00e7\u00e3o para a Ci\u00eancia e Tecnologia and Minist\u00e9rio da Educa\u00e7\u00e3o e Ci\u00eancia","award":["PT2020 UID\/MULTI\/04378\/2013; NORTE-01-0145-FEDER-000024"],"award-info":[{"award-number":["PT2020 UID\/MULTI\/04378\/2013; NORTE-01-0145-FEDER-000024"]}]},{"name":"Funda\u00e7\u00e3o para a Ci\u00eancia e Tecnologia","award":["SFRH\/BD\/87434\/2012"],"award-info":[{"award-number":["SFRH\/BD\/87434\/2012"]}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Theor Chem Acc"],"published-print":{"date-parts":[[2017,4]]},"DOI":"10.1007\/s00214-017-2073-3","type":"journal-article","created":{"date-parts":[[2017,3,13]],"date-time":"2017-03-13T06:42:10Z","timestamp":1489387330000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":25,"title":["Diffusion of the small, very polar, drug piracetam through a lipid bilayer: an MD simulation study"],"prefix":"10.1007","volume":"136","author":[{"given":"Rui P.","family":"Ribeiro","sequence":"first","affiliation":[]},{"given":"Jo\u00e3o T. S.","family":"Coimbra","sequence":"additional","affiliation":[]},{"given":"Maria J.","family":"Ramos","sequence":"additional","affiliation":[]},{"given":"Pedro A.","family":"Fernandes","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2017,3,13]]},"reference":[{"key":"2073_CR1","doi-asserted-by":"publisher","first-page":"357","DOI":"10.1016\/S1359-6446(01)01712-3","volume":"6","author":"AP Li","year":"2001","unstructured":"Li AP (2001) Screening for human ADME\/Tox drug properties in drug discovery. Drug Discov Today 6:357\u2013366","journal-title":"Drug Discov Today"},{"key":"2073_CR2","first-page":"50","volume":"27","author":"G Chawla","year":"2003","unstructured":"Chawla G, Gupta P, Koradia V, Bansal A (2003) A means to address regional variability in intestinal drug absorption. Pharm Technol 27:50\u201368","journal-title":"Pharm Technol"},{"key":"2073_CR3","doi-asserted-by":"publisher","first-page":"235","DOI":"10.1016\/S1056-8719(00)00107-6","volume":"44","author":"CA Lipinski","year":"2000","unstructured":"Lipinski CA (2000) Drug-like properties and the causes of poor solubility and poor permeability. J Pharmacol Toxicol Methods 44:235\u2013249","journal-title":"J Pharmacol Toxicol Methods"},{"key":"2073_CR4","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1016\/S0169-409X(00)00129-0","volume":"46","author":"CA Lipinski","year":"2001","unstructured":"Lipinski CA, Lombardo F, Dominy BW, Feeney PJ (2001) Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 46:3\u201326","journal-title":"Adv Drug Deliv Rev"},{"key":"2073_CR5","doi-asserted-by":"publisher","first-page":"2615","DOI":"10.1021\/jm020017n","volume":"45","author":"DF Veber","year":"2002","unstructured":"Veber DF, Johnson SR, Cheng HY (2002) Molecular properties that influence the oral bioavailability of drug candidates. J Med Chem 45:2615\u20132623","journal-title":"J Med Chem"},{"key":"2073_CR6","first-page":"470","volume":"7","author":"MS Lajiness","year":"2004","unstructured":"Lajiness MS, Vieth M, Erickson J (2004) Molecular properties that influence oral drug-like behavior. Curr Opin Drug Discov Dev 7:470\u2013477","journal-title":"Curr Opin Drug Discov Dev"},{"key":"2073_CR7","doi-asserted-by":"publisher","first-page":"991","DOI":"10.1007\/s00894-012-1655-1","volume":"19","author":"F Meng","year":"2013","unstructured":"Meng F, Xu W (2013) Drug permeability prediction using PMF method. J Mol Model 19:991\u2013997","journal-title":"J Mol Model"},{"key":"2073_CR8","doi-asserted-by":"publisher","first-page":"61","DOI":"10.1111\/cbdd.12074","volume":"81","author":"RV Swift","year":"2013","unstructured":"Swift RV, Amaro RE (2013) Back to the future: can physical models of passive membrane permeability help reduce drug candidate attrition and move us beyond QSPR? Chem Biol Drug Des 81:61\u201371","journal-title":"Chem Biol Drug Des"},{"key":"2073_CR9","doi-asserted-by":"publisher","first-page":"721","DOI":"10.1021\/acs.jcim.6b00022","volume":"56","author":"CT Lee","year":"2016","unstructured":"Lee CT, Comer J, Herndon C et al (2016) Simulation-based approaches for determining membrane permeability of small compounds. J Chem Inf Model 56:721\u2013733","journal-title":"J Chem Inf Model"},{"key":"2073_CR10","doi-asserted-by":"publisher","first-page":"1781","DOI":"10.1021\/jz4007993","volume":"4","author":"J J\u00e4mbeck","year":"2013","unstructured":"J\u00e4mbeck J, Lyubartsev AP (2013) Exploring the free energy landscape of solutes embedded in lipid bilayers. J Phys Chem Lett 4:1781\u20131787","journal-title":"J Phys Chem Lett"},{"key":"2073_CR11","doi-asserted-by":"publisher","first-page":"180","DOI":"10.1016\/0165-0173(94)90011-6","volume":"19","author":"AH Gouliaev","year":"1994","unstructured":"Gouliaev AH, Senning A (1994) Piracetam and other structurally related nootropics. Brain Res Brain Res Rev 19:180\u2013222","journal-title":"Brain Res Brain Res Rev"},{"key":"2073_CR12","doi-asserted-by":"publisher","first-page":"19","DOI":"10.2165\/00023210-199809001-00003","volume":"9","author":"G Hitzenberger","year":"1998","unstructured":"Hitzenberger G, Rameis H, Manigley C (1998) Pharmacological properties of piracetam. CNS Drugs 9:19\u201327","journal-title":"CNS Drugs"},{"key":"2073_CR13","doi-asserted-by":"publisher","first-page":"163","DOI":"10.1021\/ci00063a006","volume":"29","author":"VN Viswanadhan","year":"1989","unstructured":"Viswanadhan VN, Ghose AK, Revankar GR, Robins RK (1989) Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics. J Chem Inf Model 29:163\u2013172","journal-title":"J Chem Inf Model"},{"key":"2073_CR14","doi-asserted-by":"publisher","first-page":"e880","DOI":"10.1371\/journal.pone.0000880","volume":"2","author":"S Jo","year":"2007","unstructured":"Jo S, Kim T, Im W (2007) Automated builder and database of protein\/membrane complexes for molecular dynamics simulations. PLoS ONE 2:e880","journal-title":"PLoS ONE"},{"key":"2073_CR15","doi-asserted-by":"publisher","first-page":"1859","DOI":"10.1002\/jcc.20945","volume":"29","author":"S Jo","year":"2008","unstructured":"Jo S, Kim T, Iyer VG, Im W (2008) CHARMM-GUI: a web-based graphical user interface for CHARMM. J Comput Chem 29:1859\u20131865","journal-title":"J Comput Chem"},{"key":"2073_CR16","doi-asserted-by":"publisher","first-page":"50","DOI":"10.1016\/j.bpj.2009.04.013","volume":"97","author":"S Jo","year":"2009","unstructured":"Jo S, Lim JB, Klauda JB, Im W (2009) CHARMM-GUI Membrane Builder for mixed bilayers and its application to yeast membranes. Biophys J 97:50\u201358","journal-title":"Biophys J"},{"key":"2073_CR17","doi-asserted-by":"publisher","first-page":"1997","DOI":"10.1002\/jcc.23702","volume":"35","author":"EL Wu","year":"2014","unstructured":"Wu EL, Cheng X, Jo S et al (2014) CHARMM-GUI Membrane Builder toward realistic biological membrane simulations. J Comput Chem 35:1997\u20132004","journal-title":"J Comput Chem"},{"key":"2073_CR18","doi-asserted-by":"publisher","first-page":"4175","DOI":"10.1021\/ct200316w","volume":"7","author":"C Neale","year":"2011","unstructured":"Neale C, Bennett WFD, Tieleman DP, Pom\u00e8s R (2011) Statistical convergence of equilibrium properties in simulations of molecular solutes embedded in lipid bilayers. J Chem Theory Comput 7:4175\u20134188","journal-title":"J Chem Theory Comput"},{"key":"2073_CR19","doi-asserted-by":"publisher","first-page":"893","DOI":"10.1111\/j.1440-1681.2006.04461.x","volume":"33","author":"DP Tieleman","year":"2006","unstructured":"Tieleman DP (2006) Computer simulations of transport through membranes: passive diffusion, pores, channels and transporters. Clin Exp Pharmacol Physiol 33:893\u2013903","journal-title":"Clin Exp Pharmacol Physiol"},{"key":"2073_CR20","doi-asserted-by":"publisher","first-page":"125","DOI":"10.1021\/ja0535099","volume":"128","author":"JL MacCallum","year":"2006","unstructured":"MacCallum JL, Tieleman DP (2006) Computer simulation of the distribution of hexane in a lipid bilayer: spatially resolved free energy, entropy, and enthalpy profiles. J Am Chem Soc 128:125\u2013130","journal-title":"J Am Chem Soc"},{"key":"2073_CR21","doi-asserted-by":"publisher","first-page":"5236","DOI":"10.1021\/ct400690t","volume":"9","author":"G Parisio","year":"2013","unstructured":"Parisio G, Stocchero M, Ferrarini A (2013) Passive membrane permeability: beyond the standard solubility-diffusion model. J Chem Theory Comput 9:5236\u20135246","journal-title":"J Chem Theory Comput"},{"key":"2073_CR22","doi-asserted-by":"publisher","first-page":"630","DOI":"10.1016\/j.bpj.2014.06.024","volume":"107","author":"TS Carpenter","year":"2014","unstructured":"Carpenter TS, Kirshner DA, Lau EY, Wong SE (2014) A method to predict blood\u2013brain barrier permeability of drug-like compounds using molecular dynamics simulations. Biophys J 107:630\u2013641","journal-title":"Biophys J"},{"key":"2073_CR23","doi-asserted-by":"publisher","first-page":"225","DOI":"10.1016\/0005-2736(94)90253-4","volume":"1191","author":"AS Ulrich","year":"1994","unstructured":"Ulrich AS, Sami M, Watts A (1994) Hydration of DOPC bilayers by differential scanning calorimetry. BBA Biomembr 1191:225\u2013230","journal-title":"BBA Biomembr"},{"key":"2073_CR24","doi-asserted-by":"publisher","first-page":"3164","DOI":"10.1021\/jp212503e","volume":"116","author":"JPM J\u00e4mbeck","year":"2012","unstructured":"J\u00e4mbeck JPM, Lyubartsev AP (2012) Derivation and systematic validation of a refined all-atom force field for phosphatidylcholine lipids. J Phys Chem B 116:3164\u20133179","journal-title":"J Phys Chem B"},{"key":"2073_CR25","doi-asserted-by":"publisher","first-page":"2938","DOI":"10.1021\/ct300342n","volume":"8","author":"J J\u00e4mbeck","year":"2012","unstructured":"J\u00e4mbeck J, Lyubartsev AP (2012) An extension and further validation of an all-atomistic force field for biological membranes. J Chem Theory Comput 8:2938\u20132948","journal-title":"J Chem Theory Comput"},{"key":"2073_CR26","doi-asserted-by":"publisher","first-page":"774","DOI":"10.1021\/ct300777p","volume":"9","author":"J J\u00e4mbeck","year":"2012","unstructured":"J\u00e4mbeck J, Lyubartsev AP (2012) Another piece of the membrane puzzle: extending slipids further. J Chem Theory Comput 9:774\u2013784","journal-title":"J Chem Theory Comput"},{"key":"2073_CR27","doi-asserted-by":"publisher","first-page":"926","DOI":"10.1063\/1.445869","volume":"79","author":"WL Jorgensen","year":"1983","unstructured":"Jorgensen WL, Chandrasekhar J, Madura JD et al (1983) Comparison of simple potential functions for simulating liquid water. J Chem Phys 79:926\u2013935","journal-title":"J Chem Phys"},{"key":"2073_CR28","doi-asserted-by":"publisher","first-page":"1157","DOI":"10.1002\/jcc.20035","volume":"25","author":"J Wang","year":"2005","unstructured":"Wang J, Wang W, Kollman PA, Case DA (2005) Antechamber: an accessory software package for molecular mechanical calculations. J Comput Chem 25:1157\u20131174","journal-title":"J Comput Chem"},{"key":"2073_CR29","volume-title":"Gaussian 03, Revision C.02","author":"MJ Frisch","year":"2004","unstructured":"Frisch MJ, Trucks GW, Schlegel HB et al (2004) Gaussian 03, Revision C.02. Gaussian Inc, Wallingford"},{"key":"2073_CR30","doi-asserted-by":"publisher","first-page":"10269","DOI":"10.1021\/j100142a004","volume":"97","author":"CI Bayly","year":"1993","unstructured":"Bayly CI, Cieplak P, Cornell WD, Kollman PA (1993) A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges\u2014the RESP model. J Phys Chem 97:10269\u201310280","journal-title":"J Phys Chem"},{"key":"2073_CR31","doi-asserted-by":"publisher","first-page":"367","DOI":"10.1186\/1756-0500-5-367","volume":"5","author":"AW Sousa da Silva","year":"2012","unstructured":"Sousa da Silva AW, Vranken WF (2012) ACPYPE\u2014antechamber python parser interface. BMC Res Notes 5:367","journal-title":"BMC Res Notes"},{"key":"2073_CR32","doi-asserted-by":"publisher","first-page":"4143","DOI":"10.1021\/ct500419b","volume":"10","author":"M Palonc\u00fdov\u00e1","year":"2014","unstructured":"Palonc\u00fdov\u00e1 M, Fabre G, DeVane RH et al (2014) Benchmarking of force fields for molecule-membrane interactions. J Chem Theory Comput 10:4143\u20134151","journal-title":"J Chem Theory Comput"},{"key":"2073_CR33","doi-asserted-by":"publisher","first-page":"1701","DOI":"10.1002\/jcc.20291","volume":"26","author":"D Spoel van der","year":"2005","unstructured":"van der Spoel D, Lindahl E, Hess B et al (2005) GROMACS: fast, flexible, and free. J Comput Chem 26:1701\u20131718","journal-title":"J Comput Chem"},{"key":"2073_CR34","doi-asserted-by":"publisher","first-page":"98","DOI":"10.1103\/PhysRev.159.98","volume":"159","author":"L Verlet","year":"1967","unstructured":"Verlet L (1967) Computer experiments on classical fluids. I. Thermodynamical properties of Lennard\u2013Jones molecules. Phys Rev 159:98","journal-title":"Phys Rev"},{"key":"2073_CR35","doi-asserted-by":"publisher","first-page":"1463","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H","volume":"18","author":"B Hess","year":"1997","unstructured":"Hess B, Bekker H, Berendsen H, Fraaije J (1997) LINCS: a linear constraint solver for molecular simulations. J Comput Chem 18:1463\u20131472","journal-title":"J Comput Chem"},{"key":"2073_CR36","doi-asserted-by":"publisher","first-page":"511","DOI":"10.1063\/1.447334","volume":"81","author":"S Nos\u00e9","year":"1984","unstructured":"Nos\u00e9 S (1984) A unified formulation of the constant temperature molecular dynamics methods. J Chem Phys 81:511\u2013519","journal-title":"J Chem Phys"},{"key":"2073_CR37","doi-asserted-by":"publisher","first-page":"1695","DOI":"10.1103\/PhysRevA.31.1695","volume":"31","author":"WG Hoover","year":"1985","unstructured":"Hoover WG (1985) Canonical dynamics: equilibrium phase-space distributions. Phys Rev A Gen Phys 31:1695\u20131697","journal-title":"Phys Rev A Gen Phys"},{"key":"2073_CR38","doi-asserted-by":"publisher","first-page":"7182","DOI":"10.1063\/1.328693","volume":"52","author":"M Parrinello","year":"1981","unstructured":"Parrinello M, Rahman A (1981) Polymorphic transitions in single-crystals\u2014a new molecular-dynamics method. J Appl Phys 52:7182\u20137190","journal-title":"J Appl Phys"},{"key":"2073_CR39","doi-asserted-by":"publisher","first-page":"24","DOI":"10.1002\/jcc.20675","volume":"29","author":"L Rosso","year":"2008","unstructured":"Rosso L, Gould IR (2008) Structure and dynamics of phospholipid bilayers using recently developed general all-atom force fields. J Comput Chem 29:24\u201337","journal-title":"J Comput Chem"},{"key":"2073_CR40","doi-asserted-by":"publisher","first-page":"2356","DOI":"10.1529\/biophysj.108.132662","volume":"95","author":"N Kucerka","year":"2008","unstructured":"Kucerka N, Nagle JF, Sachs JN et al (2008) Lipid bilayer structure determined by the simultaneous analysis of neutron and X-ray scattering data. Biophys J 95:2356\u20132367","journal-title":"Biophys J"},{"key":"2073_CR41","doi-asserted-by":"publisher","first-page":"3713","DOI":"10.1021\/ct100494z","volume":"6","author":"JS Hub","year":"2010","unstructured":"Hub JS, De Groot BL (2010) g_wham\u2014a free weighted histogram analysis implementation including robust error and autocorrelation estimates. J Chem Theory Comput 6:3713\u20133720","journal-title":"J Chem Theory Comput"},{"key":"2073_CR42","doi-asserted-by":"publisher","first-page":"34","DOI":"10.1088\/1367-2630\/7\/1\/034","volume":"7","author":"G Hummer","year":"2005","unstructured":"Hummer G (2005) Position-dependent diffusion coefficients and free energies from Bayesian analysis of equilibrium and replica molecular dynamics simulations. New J Phys 7:34","journal-title":"New J Phys"},{"key":"2073_CR43","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","volume":"14","author":"W Humphrey","year":"1996","unstructured":"Humphrey W, Dalke A, Schulten K (1996) VMD: visual molecular dynamics. J Mol Graph\u00a014:33\u201338","journal-title":"J Mol Graph"},{"key":"2073_CR44","doi-asserted-by":"publisher","first-page":"1030","DOI":"10.1021\/jp4112052","volume":"118","author":"M Palonc\u00fdov\u00e1","year":"2014","unstructured":"Palonc\u00fdov\u00e1 M, DeVane R, Murch B (2014) Amphiphilic drug-like molecules accumulate in a membrane below the head group region. J Phys Chem B 118:1030\u20131039","journal-title":"J Phys Chem B"},{"key":"2073_CR45","doi-asserted-by":"publisher","first-page":"38","DOI":"10.1016\/j.bbamem.2015.10.008","volume":"1858","author":"V Miguel","year":"2016","unstructured":"Miguel V, Defonsi Lestard ME, Tuttolomondo ME et al (2016) Molecular view of the interaction of S-methyl methanethiosulfonate with DPPC bilayer. Biochim Biophys Acta 1858:38\u201346","journal-title":"Biochim Biophys Acta"},{"key":"2073_CR46","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1529\/biophysj.103.030601","volume":"87","author":"D Bemporad","year":"2004","unstructured":"Bemporad D, Luttmann C, Essex JW (2004) Computer simulation of small molecule permeation across a lipid bilayer: dependence on bilayer properties and solute volume, size, and cross-sectional area. Biophys J 87:1\u201313","journal-title":"Biophys J"},{"key":"2073_CR47","doi-asserted-by":"publisher","first-page":"586","DOI":"10.1016\/j.bpj.2009.10.046","volume":"98","author":"MB Boggara","year":"2010","unstructured":"Boggara MB, Krishnamoorti R (2010) Partitioning of nonsteroidal antiinflammatory drugs in lipid membranes: a molecular dynamics simulation study. Biophys J 98:586\u2013595","journal-title":"Biophys J"},{"key":"2073_CR48","doi-asserted-by":"publisher","first-page":"16729","DOI":"10.1021\/jp952956f","volume":"100","author":"SJ Marrink","year":"1996","unstructured":"Marrink SJ, Berendsen H (1996) Permeation process of small molecules across lipid membranes studied by molecular dynamics simulations. J Phys Chem 100:16729\u201316738","journal-title":"J Phys Chem"},{"key":"2073_CR49","doi-asserted-by":"publisher","first-page":"14073","DOI":"10.1021\/ja063076p","volume":"128","author":"T Rezai","year":"2006","unstructured":"Rezai T, Bock JE, Zhou MV et al (2006) Conformational flexibility, internal hydrogen bonding, and passive membrane permeability: successful in silico prediction of the relative permeabilities of cyclic peptides. J Am Chem Soc 128:14073\u201314080","journal-title":"J Am Chem Soc"},{"key":"2073_CR50","doi-asserted-by":"publisher","first-page":"179","DOI":"10.1016\/1359-6446(96)10020-9","volume":"1","author":"MA Navia","year":"1996","unstructured":"Navia MA, Chaturvedi PR (1996) Design principles for orally bioavailable drugs. Drug Discov Today 1:179\u2013189","journal-title":"Drug Discov Today"},{"key":"2073_CR51","doi-asserted-by":"publisher","first-page":"669","DOI":"10.1039\/c1md00093d","volume":"2","author":"A Alex","year":"2011","unstructured":"Alex A, Millan DS, Perez M et al (2011) Intramolecular hydrogen bonding to improve membrane permeability and absorption in beyond rule of five chemical space. Med Chem Commun 2:669\u2013674","journal-title":"Med Chem Commun"},{"key":"2073_CR52","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.bbamem.2005.07.009","volume":"1718","author":"D Bemporad","year":"2005","unstructured":"Bemporad D, Luttmann C, Essex JW (2005) Behaviour of small solutes and large drugs in a lipid bilayer from computer simulations. Biochim Biophys Acta 1718:1\u201321","journal-title":"Biochim Biophys Acta"},{"key":"2073_CR53","doi-asserted-by":"publisher","first-page":"3677","DOI":"10.1021\/jp962099v","volume":"101","author":"M PasenkiewiczGierula","year":"1997","unstructured":"PasenkiewiczGierula M, Takaoka Y, Miyagawa H et al (1997) Hydrogen bonding of water to phosphatidylcholine in the membrane as studied by a molecular dynamics simulation: location, geometry, and lipid-lipid bridging via hydrogen-bonded water. J Phys Chem A 101:3677\u20133691","journal-title":"J Phys Chem A"},{"key":"2073_CR54","volume-title":"Molecular modelling: principles and applications","author":"AR Leach","year":"2001","unstructured":"Leach AR (2001) Molecular modelling: principles and applications, 2nd edn. Pearson Education, Upper Saddle River","edition":"2"}],"container-title":["Theoretical Chemistry Accounts"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00214-017-2073-3.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s00214-017-2073-3\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00214-017-2073-3.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2020,5,17]],"date-time":"2020-05-17T17:52:16Z","timestamp":1589737936000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s00214-017-2073-3"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2017,3,13]]},"references-count":54,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2017,4]]}},"alternative-id":["2073"],"URL":"https:\/\/doi.org\/10.1007\/s00214-017-2073-3","relation":{},"ISSN":["1432-881X","1432-2234"],"issn-type":[{"value":"1432-881X","type":"print"},{"value":"1432-2234","type":"electronic"}],"subject":[],"published":{"date-parts":[[2017,3,13]]},"article-number":"46"}}