{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,18]],"date-time":"2026-01-18T11:01:13Z","timestamp":1768734073137,"version":"3.49.0"},"reference-count":61,"publisher":"Springer Science and Business Media LLC","issue":"12","license":[{"start":{"date-parts":[[2017,12,1]],"date-time":"2017-12-01T00:00:00Z","timestamp":1512086400000},"content-version":"unspecified","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2017,12]]},"DOI":"10.1007\/s10822-017-0091-9","type":"journal-article","created":{"date-parts":[[2017,12,19]],"date-time":"2017-12-19T04:22:50Z","timestamp":1513657370000},"page":"1097-1111","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":32,"title":["Atomistic computer simulations on multi-loaded PAMAM dendrimers: a comparison of amine- and hydroxyl-terminated dendrimers"],"prefix":"10.1007","volume":"31","author":[{"given":"Farideh","family":"Badalkhani-Khamseh","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Azadeh","family":"Ebrahim-Habibi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nasser L.","family":"Hadipour","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2017,12,19]]},"reference":[{"issue":"17","key":"91_CR1","doi-asserted-by":"crossref","first-page":"4026","DOI":"10.1039\/b923535n","volume":"6","author":"RR Sawant","year":"2010","unstructured":"Sawant RR, Torchilin VP (2010) Liposomes as \u2018smart\u2019 pharmaceutical nanocarriers. Soft Matter 6(17):4026\u20134044","journal-title":"Soft Matter"},{"issue":"6","key":"91_CR2","doi-asserted-by":"crossref","first-page":"360","DOI":"10.1016\/j.cocis.2012.09.001","volume":"17","author":"S Peretz","year":"2012","unstructured":"Peretz S, Regev O (2012) Carbon nanotubes as nanocarriers in medicine. Curr Opin Colloid Interface Sci 17(6):360\u2013368","journal-title":"Curr Opin Colloid Interface Sci"},{"issue":"7","key":"91_CR3","doi-asserted-by":"crossref","first-page":"2545","DOI":"10.1039\/c2cs15327k","volume":"41","author":"M Elsabahy","year":"2012","unstructured":"Elsabahy M, Wooley KL (2012) Design of polymeric nanoparticles for biomedical delivery applications. Chem Soc Rev 41(7):2545\u20132561","journal-title":"Chem Soc Rev"},{"issue":"2","key":"91_CR4","doi-asserted-by":"crossref","first-page":"268","DOI":"10.1016\/j.progpolymsci.2013.07.005","volume":"39","author":"P Kesharwani","year":"2014","unstructured":"Kesharwani P, Jain K, Jain NK (2014) Dendrimer as nanocarrier for drug delivery. Prog Polym Sci 39(2):268\u2013307","journal-title":"Prog Polym Sci"},{"issue":"3","key":"91_CR5","doi-asserted-by":"crossref","first-page":"294","DOI":"10.1016\/j.progpolymsci.2005.01.007","volume":"30","author":"DA Tomalia","year":"2005","unstructured":"Tomalia DA (2005) Birth of a new macromolecular architecture: dendrimers as quantized building blocks for nanoscale synthetic polymer chemistry. Prog Polym Sci 30(3):294\u2013324","journal-title":"Prog Polym Sci"},{"issue":"5","key":"91_CR6","doi-asserted-by":"crossref","first-page":"2476","DOI":"10.1039\/c3nr05400d","volume":"6","author":"V Jain","year":"2014","unstructured":"Jain V, Bharatam PV (2014) Pharmacoinformatic approaches to understand complexation of dendrimeric nanoparticles with drugs. Nanoscale 6(5):2476\u20132501","journal-title":"Nanoscale"},{"issue":"11","key":"91_CR7","doi-asserted-by":"crossref","first-page":"4201","DOI":"10.1021\/ma0300241","volume":"36","author":"D Cakara","year":"2003","unstructured":"Cakara D, Kleimann J, Borkovec M (2003) Microscopic protonation equilibria of poly (amidoamine) dendrimers from macroscopic titrations. Macromolecules 36(11):4201\u20134207","journal-title":"Macromolecules"},{"issue":"2","key":"91_CR8","doi-asserted-by":"crossref","first-page":"169","DOI":"10.1248\/jhs.55.169","volume":"55","author":"K Winnicka","year":"2009","unstructured":"Winnicka K, Bielawski K, Rusak M, Bielawska A (2009) The effect of generation 2 and 3 poly (amidoamine) dendrimers on viability of human breast cancer cells. J Health Sci 55(2):169\u2013177","journal-title":"J Health Sci"},{"issue":"7","key":"91_CR9","doi-asserted-by":"crossref","first-page":"1121","DOI":"10.1016\/S0142-9612(02)00445-3","volume":"24","author":"D Fischer","year":"2003","unstructured":"Fischer D, Li Y, Ahlemeyer B, Krieglstein J, Kissel T (2003) In vitro cytotoxicity testing of polycations: influence of polymer structure on cell viability and hemolysis. Biomaterials 24(7):1121\u20131131","journal-title":"Biomaterials"},{"issue":"3","key":"91_CR10","doi-asserted-by":"crossref","first-page":"728","DOI":"10.1021\/bc060077y","volume":"17","author":"S Hong","year":"2006","unstructured":"Hong S, Leroueil PR, Janus EK, Peters JL, Kober M-M, Islam MT, Orr BG, Baker JR Jr, Banaszak Holl MM (2006) Interaction of polycationic polymers with supported lipid bilayers and cells: nanoscale hole formation and enhanced membrane permeability. Bioconjug Chem 17(3):728\u2013734","journal-title":"Bioconjug Chem"},{"issue":"2","key":"91_CR11","doi-asserted-by":"crossref","first-page":"420","DOI":"10.1021\/nl0722929","volume":"8","author":"PR Leroueil","year":"2008","unstructured":"Leroueil PR, Berry SA, Duthie K, Han G, Rotello VM, McNerny DQ, Baker JR, Orr BG, Banaszak Holl MM (2008) Wide varieties of cationic nanoparticles induce defects in supported lipid bilayers. Nano Lett 8(2):420\u2013424","journal-title":"Nano Lett"},{"issue":"1","key":"91_CR12","doi-asserted-by":"crossref","first-page":"122","DOI":"10.1016\/j.ijpharm.2010.04.027","volume":"394","author":"K Jain","year":"2010","unstructured":"Jain K, Kesharwani P, Gupta U, Jain N (2010) Dendrimer toxicity: let\u2019s meet the challenge. Int J Pharma 394(1):122\u2013142","journal-title":"Int J Pharma"},{"issue":"3","key":"91_CR13","doi-asserted-by":"crossref","first-page":"445","DOI":"10.1016\/j.ejpb.2008.09.023","volume":"71","author":"S Svenson","year":"2009","unstructured":"Svenson S (2009) Dendrimers as versatile platform in drug delivery applications. Eur J Pharm Biopharm 71(3):445\u2013462","journal-title":"Eur J Pharm Biopharm"},{"issue":"1","key":"91_CR14","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1002\/jps.21079","volume":"97","author":"Y Cheng","year":"2008","unstructured":"Cheng Y, Xu Z, Ma M, Xu T (2008) Dendrimers as drug carriers: applications in different routes of drug administration. J Pharm Sci 97(1):123\u2013143","journal-title":"J Pharm Sci"},{"issue":"15","key":"91_CR15","doi-asserted-by":"crossref","first-page":"2215","DOI":"10.1016\/j.addr.2005.09.019","volume":"57","author":"R Duncan","year":"2005","unstructured":"Duncan R, Izzo L (2005) Dendrimer biocompatibility and toxicity. Adv Drug Deliv Rev 57(15):2215\u20132237","journal-title":"Adv Drug Deliv Rev"},{"issue":"2","key":"91_CR16","doi-asserted-by":"crossref","first-page":"169","DOI":"10.1021\/mp060076n","volume":"4","author":"CM Paleos","year":"2007","unstructured":"Paleos CM, Tsiourvas D, Sideratou Z (2007) Molecular engineering of dendritic polymers and their application as drug and gene delivery systems. Mol Pharm 4(2):169\u2013188","journal-title":"Mol Pharm"},{"issue":"8","key":"91_CR17","doi-asserted-by":"crossref","first-page":"3043","DOI":"10.1021\/acs.molpharmaceut.5b00320","volume":"12","author":"ER Bielski","year":"2015","unstructured":"Bielski ER, Zhong Q, Brown M, da Rocha SR (2015) Effect of the conjugation density of triphenylphosphonium cation on the mitochondrial targeting of poly (amidoamine) dendrimers. Mol Pharm 12(8):3043\u20133053","journal-title":"Mol Pharm"},{"issue":"7","key":"91_CR18","doi-asserted-by":"crossref","first-page":"2363","DOI":"10.1021\/acs.molpharmaceut.6b00126","volume":"13","author":"Q Zhong","year":"2016","unstructured":"Zhong Q, Bielski ER, Rodrigues LS, Brown MR, Reineke JJ, da Rocha SR (2016) Conjugation to poly (amidoamine) dendrimers and pulmonary delivery reduce cardiac accumulation and enhance antitumor activity of doxorubicin in lung metastasis. Mol Pharm 13(7):2363\u20132375","journal-title":"Mol Pharm"},{"issue":"11","key":"91_CR19","doi-asserted-by":"crossref","first-page":"2239","DOI":"10.1021\/bc800125u","volume":"19","author":"P Singh","year":"2008","unstructured":"Singh P, Gupta U, Asthana A, Jain NK (2008) Folate and folate\u2014PEG\u2014PAMAM Dendrimers: synthesis, characterization, and targeted anticancer drug delivery potential in tumor bearing mice. Bioconjug Chem 19(11):2239\u20132252","journal-title":"Bioconjug Chem"},{"issue":"15","key":"91_CR20","doi-asserted-by":"crossref","first-page":"2203","DOI":"10.1016\/j.addr.2005.09.014","volume":"57","author":"AK Patri","year":"2005","unstructured":"Patri AK, Kukowska-Latallo JF, Baker JR (2005) Targeted drug delivery with dendrimers: comparison of the release kinetics of covalently conjugated drug and non-covalent drug inclusion complex. Adv Drug Deliv Rev 57(15):2203\u20132214","journal-title":"Adv Drug Deliv Rev"},{"key":"91_CR21","volume-title":"Dendrimers as multi-purpose nanodevices for oncology drug delivery and diagnostic imaging","author":"DA Tomalia","year":"2007","unstructured":"Tomalia DA, Reyna L, Svenson S (2007) Dendrimers as multi-purpose nanodevices for oncology drug delivery and diagnostic imaging. Portland Press Limited, London"},{"issue":"10","key":"91_CR22","doi-asserted-by":"crossref","first-page":"3481","DOI":"10.1016\/j.polymer.2005.02.107","volume":"46","author":"M Han","year":"2005","unstructured":"Han M, Chen P, Yang X (2005) Molecular dynamics simulation of PAMAM dendrimer in aqueous solution. Polymer 46(10):3481\u20133488","journal-title":"Polymer"},{"issue":"28","key":"91_CR23","doi-asserted-by":"crossref","first-page":"6482","DOI":"10.1039\/c3sm50434d","volume":"9","author":"V Jain","year":"2013","unstructured":"Jain V, Maingi V, Maiti PK, Bharatam PV (2013) Molecular dynamics simulations of PPI dendrimer\u2013drug complexes. Soft Matter 9(28):6482\u20136496","journal-title":"Soft Matter"},{"issue":"22","key":"91_CR24","doi-asserted-by":"crossref","first-page":"6801","DOI":"10.1021\/jp4000363","volume":"117","author":"A Vergara-Jaque","year":"2013","unstructured":"Vergara-Jaque A, Comer J, Monsalve L, Gonz\u00e1lez-Nilo FD, Sandoval C (2013) Computationally efficient methodology for atomic-level characterization of dendrimer\u2013drug complexes: a comparison of amine-and acetyl-terminated PAMAM. J Phys Chem B 117(22):6801\u20136813","journal-title":"J Phys Chem B"},{"issue":"14","key":"91_CR25","doi-asserted-by":"crossref","first-page":"4370","DOI":"10.1021\/jp211515g","volume":"116","author":"V Maingi","year":"2012","unstructured":"Maingi V, Kumar MVS, Maiti PK (2012) PAMAM dendrimer\u2013drug interactions: effect of pH on the binding and release pattern. J Phys Chem B 116(14):4370\u20134376","journal-title":"J Phys Chem B"},{"issue":"11","key":"91_CR26","doi-asserted-by":"crossref","first-page":"2539","DOI":"10.1039\/b925274f","volume":"6","author":"X Shi","year":"2010","unstructured":"Shi X, Lee I, Chen X, Shen M, Xiao S, Zhu M, Baker JR, Wang SH (2010) Influence of dendrimer surface charge on the bioactivity of 2-methoxyestradiol complexed with dendrimers. Soft Matter 6(11):2539\u20132545","journal-title":"Soft Matter"},{"issue":"21","key":"91_CR27","doi-asserted-by":"crossref","first-page":"7232","DOI":"10.1021\/ma9901240","volume":"32","author":"A Topp","year":"1999","unstructured":"Topp A, Bauer BJ, Tomalia DA, Amis EJ (1999) Effect of solvent quality on the molecular dimensions of PAMAM dendrimers. Macromolecules 32(21):7232\u20137237","journal-title":"Macromolecules"},{"issue":"7","key":"91_CR28","doi-asserted-by":"crossref","first-page":"2031","DOI":"10.1021\/jp2069122","volume":"116","author":"FN Avila-Salas","year":"2012","unstructured":"Avila-Salas FN, Sandoval C, Caballero J, Gui\u00f1ez-Molinos S, Santos LS, Cachau RE, Gonz\u00e1lez-Nilo FD (2012) Study of interaction energies between the PAMAM dendrimer and nonsteroidal anti-inflammatory drug using a distributed computational strategy and experimental analysis by ESI-MS\/MS. J Phys Chem B 116(7):2031\u20132039","journal-title":"J Phys Chem B"},{"issue":"31","key":"91_CR29","doi-asserted-by":"crossref","first-page":"10984","DOI":"10.1021\/jp9039176","volume":"113","author":"I Tanis","year":"2009","unstructured":"Tanis I, Karatasos K (2009) Association of a weakly acidic anti-inflammatory drug (ibuprofen) with a poly (amidoamine) dendrimer as studied by molecular dynamics simulations. J Phys Chem B 113(31):10984\u201310993","journal-title":"J Phys Chem B"},{"issue":"6","key":"91_CR30","doi-asserted-by":"crossref","first-page":"2257","DOI":"10.1021\/ma062610a","volume":"40","author":"P Posocco","year":"2007","unstructured":"Posocco P, Ferrone M, Fermeglia M, Pricl S (2007) Binding at the core. Computational study of structural and ligand binding properties of naphthyridine-based dendrimers. Macromolecules 40(6):2257\u20132266","journal-title":"Macromolecules"},{"issue":"15","key":"91_CR31","doi-asserted-by":"crossref","first-page":"4312","DOI":"10.1016\/j.bmcl.2008.06.087","volume":"18","author":"AA Ivanov","year":"2008","unstructured":"Ivanov AA, Jacobson KA (2008) Molecular modeling of a PAMAM-CGS21680 dendrimer bound to an A 2A adenosine receptor homodimer. Bioorg Med Chem Lett 18(15):4312\u20134315","journal-title":"Bioorg Med Chem Lett"},{"issue":"4","key":"91_CR32","doi-asserted-by":"crossref","first-page":"460","DOI":"10.1002\/qua.20517","volume":"103","author":"A Evangelista-Lara","year":"2005","unstructured":"Evangelista-Lara A, Guadarrama P (2005) Theoretical evaluation of the nanocarrier properties of two families of functionalized dendrimers. Int J Quantum Chem 103(4):460\u2013470","journal-title":"Int J Quantum Chem"},{"issue":"51","key":"91_CR33","doi-asserted-by":"crossref","first-page":"12116","DOI":"10.1016\/j.tet.2006.08.053","volume":"62","author":"D Soto-Castro","year":"2006","unstructured":"Soto-Castro D, Evangelista-Lara A, Guadarrama P (2006) Theoretical design of dendrimeric fractal patterns for the encapsulation of a family of drugs: salicylanilides. Tetrahedron 62(51):12116\u201312125","journal-title":"Tetrahedron"},{"key":"91_CR34","doi-asserted-by":"crossref","first-page":"103","DOI":"10.1016\/j.cplett.2017.06.042","volume":"684","author":"F Badalkhani-Khamseh","year":"2017","unstructured":"Badalkhani-Khamseh F, Bahrami A, Ebrahim-Habibi A, Hadipour NL (2017) Complexation of nicotinic acid with first generation poly (amidoamine) dendrimers: a microscopic view from density functional theory. Chem Phys Lett 684:103\u2013112","journal-title":"Chem Phys Lett"},{"key":"91_CR35","doi-asserted-by":"crossref","first-page":"71","DOI":"10.1016\/j.jmgm.2012.11.003","volume":"39","author":"J Caballero","year":"2013","unstructured":"Caballero J, Poblete H, Navarro C, Alzate-Morales JH (2013) Association of nicotinic acid with a poly (amidoamine) dendrimer studied by molecular dynamics simulations. J Mol Graph Model 39:71\u201378","journal-title":"J Mol Graph Model"},{"issue":"5","key":"91_CR36","doi-asserted-by":"crossref","first-page":"1459","DOI":"10.1021\/mp400630z","volume":"11","author":"L Yang","year":"2014","unstructured":"Yang L, da Rocha SR (2014) PEGylated, NH2-terminated PAMAM dendrimers: a microscopic view from atomistic computer simulations. Mol Pharm 11(5):1459\u20131470","journal-title":"Mol Pharm"},{"issue":"4","key":"91_CR37","doi-asserted-by":"crossref","first-page":"600","DOI":"10.1039\/C3SM52255E","volume":"10","author":"OG Schramm","year":"2014","unstructured":"Schramm OG, L\u00f3pez-Cort\u00e9s X, Santos LS, Laurie VF, Nilo FDG, Krolik M, Fischer R, Di Fiore S (2014) pH-dependent nano-capturing of tartaric acid using dendrimers. Soft Matter 10(4):600\u2013608","journal-title":"Soft Matter"},{"key":"91_CR38","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","volume":"1","author":"MJ Abraham","year":"2015","unstructured":"Abraham MJ, Murtola T, Schulz R, P\u00e1ll S, Smith JC, Hess B, Lindahl E (2015) GROMACS: high performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX 1:19\u201325","journal-title":"SoftwareX"},{"issue":"1","key":"91_CR39","doi-asserted-by":"crossref","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 14(1):33\u201338","journal-title":"J Mol Graph"},{"key":"91_CR40","volume-title":"GaussView, version 5","author":"R Dennington","year":"2009","unstructured":"Dennington R, Keith T, Millam J (2009) GaussView, version 5. Semichem Inc, Shawnee"},{"issue":"15","key":"91_CR41","doi-asserted-by":"crossref","first-page":"5725","DOI":"10.1021\/ma034276d","volume":"36","author":"Y Niu","year":"2003","unstructured":"Niu Y, Sun L, Crooks RM (2003) Determination of the intrinsic proton binding constants for poly (amidoamine) dendrimers via potentiometric pH titration. Macromolecules 36(15):5725\u20135731","journal-title":"Macromolecules"},{"issue":"7","key":"91_CR42","doi-asserted-by":"crossref","first-page":"2640","DOI":"10.1021\/la036108k","volume":"20","author":"MS Diallo","year":"2004","unstructured":"Diallo MS, Christie S, Swaminathan P, Balogh L, Shi X, Um W, Papelis C, Goddard WA, Johnson JH (2004) Dendritic chelating agents. 1. Cu (II) binding to ethylene diamine core poly (amidoamine) dendrimers in aqueous solutions. Langmuir 20(7):2640\u20132651","journal-title":"Langmuir"},{"issue":"15","key":"91_CR43","doi-asserted-by":"crossref","first-page":"9609","DOI":"10.1021\/la201882t","volume":"27","author":"S Pande","year":"2011","unstructured":"Pande S, Crooks RM (2011) Analysis of poly (amidoamine) dendrimer structure by UV\u2013Vis spectroscopy. Langmuir 27(15):9609\u20139613","journal-title":"Langmuir"},{"issue":"3","key":"91_CR44","doi-asserted-by":"crossref","first-page":"712","DOI":"10.1002\/prot.21123","volume":"65","author":"V Hornak","year":"2006","unstructured":"Hornak V, Abel R, Okur A, Strockbine B, Roitberg A, Simmerling C (2006) Comparison of multiple Amber force fields and development of improved protein backbone parameters. Proteins 65(3):712\u2013725","journal-title":"Proteins"},{"issue":"11","key":"91_CR45","doi-asserted-by":"crossref","first-page":"1347","DOI":"10.1002\/jcc.540141112","volume":"14","author":"MW Schmidt","year":"1993","unstructured":"Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S (1993) General atomic and molecular electronic structure system. J Comput Chem 14(11):1347\u20131363","journal-title":"J Comput Chem"},{"issue":"suppl_2","key":"91_CR46","doi-asserted-by":"crossref","first-page":"W511","DOI":"10.1093\/nar\/gkr288","volume":"39","author":"E Vanquelef","year":"2011","unstructured":"Vanquelef E, Simon S, Marquant G, Garcia E, Klimerak G, Delepine JC, Cieplak P, Dupradeau F-Y (2011) RED Server: a web service for deriving RESP and ESP charges and building force field libraries for new molecules and molecular fragments. Nucl Acids Res 39(suppl_2):W511\u2013W517","journal-title":"Nucl Acids Res"},{"issue":"1","key":"91_CR47","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.ijpharm.2016.03.061","volume":"505","author":"A Buczkowski","year":"2016","unstructured":"Buczkowski A, Waliszewski D, Urbaniak P, Palecz B (2016) Study of the interactions of PAMAM G3-NH 2 and G3-OH dendrimers with 5-fluorouracil in aqueous solutions. Int J Pharm 505(1):1\u201313","journal-title":"Int J Pharm"},{"issue":"1","key":"91_CR48","doi-asserted-by":"crossref","first-page":"178","DOI":"10.1016\/j.ijpharm.2012.03.004","volume":"428","author":"A Buczkowski","year":"2012","unstructured":"Buczkowski A, Urbaniak P, Palecz B (2012) Thermochemical and spectroscopic studies on the supramolecular complex of PAMAM-NH 2 G4 dendrimer and 5-fluorouracil in aqueous solution. Int J Pharm 428(1):178\u2013182","journal-title":"Int J Pharm"},{"key":"91_CR49","doi-asserted-by":"crossref","first-page":"401","DOI":"10.1016\/j.saa.2016.08.030","volume":"171","author":"A Buczkowski","year":"2017","unstructured":"Buczkowski A, Urbaniak P, Piekarski H, Palecz B (2017) Spectroscopic and calorimetric studies on the interaction between PAMAM G4-OH and 5-fluorouracil in aqueous solutions. Spectrochim Acta Part A 171:401\u2013405","journal-title":"Spectrochim Acta Part A"},{"issue":"7","key":"91_CR50","doi-asserted-by":"crossref","first-page":"1951","DOI":"10.1021\/ci500020m","volume":"54","author":"R Kumari","year":"2014","unstructured":"Kumari R, Kumar R, Consortium OSDD, Lynn A (2014) g_mmpbsa A GROMACS tool for high-throughput MM-PBSA calculations. J Chem Inform Model 54(7):1951\u20131962","journal-title":"J Chem Inform Model"},{"issue":"6","key":"91_CR51","doi-asserted-by":"crossref","first-page":"1599","DOI":"10.1021\/mp2006054","volume":"9","author":"CF Jones","year":"2012","unstructured":"Jones CF, Campbell RA, Franks Z, Gibson CC, Thiagarajan G, Vieira-de-Abreu A, Sukavaneshvar S, Mohammad SF, Li DY, Ghandehari H (2012) Cationic PAMAM dendrimers disrupt key platelet functions. Mol Pharm 9(6):1599\u20131611","journal-title":"Mol Pharm"},{"issue":"1","key":"91_CR52","doi-asserted-by":"crossref","first-page":"249","DOI":"10.1021\/mp300391v","volume":"10","author":"L Albertazzi","year":"2012","unstructured":"Albertazzi L, Gherardini L, Brondi M, Sulis Sato S, Bifone A, Pizzorusso T, Ratto GM, Bardi G (2012) In vivo distribution and toxicity of PAMAM dendrimers in the central nervous system depend on their surface chemistry. Mol Pharm 10(1):249\u2013260","journal-title":"Mol Pharm"},{"issue":"8","key":"91_CR53","doi-asserted-by":"crossref","first-page":"2798","DOI":"10.1021\/ja8100227","volume":"131","author":"Y Liu","year":"2009","unstructured":"Liu Y, Bryantsev VS, Diallo MS, Goddard Iii WA (2009) PAMAM dendrimers undergo pH responsive conformational changes without swelling. J Am Chem Soc 131(8):2798\u20132799","journal-title":"J Am Chem Soc"},{"issue":"47","key":"91_CR54","doi-asserted-by":"crossref","first-page":"14772","DOI":"10.1021\/jp805297a","volume":"112","author":"L Porcar","year":"2008","unstructured":"Porcar L, Liu Y, Verduzco R, Hong K, Butler PD, Magid LJ, Smith GS, Chen W-R (2008) Structural investigation of PAMAM dendrimers in aqueous solutions using small-angle neutron scattering: effect of generation. J Phys Chem B 112(47):14772\u201314778","journal-title":"J Phys Chem B"},{"issue":"17","key":"91_CR55","doi-asserted-by":"crossref","first-page":"2913","DOI":"10.1002\/(SICI)1099-0488(199712)35:17<2913::AID-POLB14>3.0.CO;2-A","volume":"35","author":"TJ Prosa","year":"1997","unstructured":"Prosa TJ, Bauer BJ, Amis EJ, Tomalia DA, Scherrenberg R (1997) A SAXS study of the internal structure of dendritic polymer systems. J Polym Sci Part B 35(17):2913\u20132924","journal-title":"J Polym Sci Part B"},{"issue":"8","key":"91_CR56","doi-asserted-by":"crossref","first-page":"4047","DOI":"10.1063\/1.1493771","volume":"117","author":"S Rathgeber","year":"2002","unstructured":"Rathgeber S, Monkenbusch M, Kreitschmann M, Urban V, Brulet A (2002) Dynamics of star-burst dendrimers in solution in relation to their structural properties. J Chem Phys 117(8):4047\u20134062","journal-title":"J Chem Phys"},{"issue":"14","key":"91_CR57","doi-asserted-by":"crossref","first-page":"4897","DOI":"10.1021\/ma0002186","volume":"34","author":"TJ Prosa","year":"2001","unstructured":"Prosa TJ, Bauer BJ, Amis EJ (2001) From stars to spheres: a SAXS analysis of dilute dendrimer solutions. Macromolecules 34(14):4897\u20134906","journal-title":"Macromolecules"},{"issue":"7","key":"91_CR58","doi-asserted-by":"crossref","first-page":"2291","DOI":"10.1021\/ma102482u","volume":"44","author":"H Lee","year":"2011","unstructured":"Lee H, Larson RG (2011) Effects of PEGylation on the size and internal structure of dendrimers: self-penetration of long PEG chains into the dendrimer core. Macromolecules 44(7):2291\u20132298","journal-title":"Macromolecules"},{"issue":"37","key":"91_CR59","doi-asserted-by":"crossref","first-page":"18204","DOI":"10.1021\/jp0630830","volume":"110","author":"H Lee","year":"2006","unstructured":"Lee H, Larson RG (2006) Molecular dynamics simulations of PAMAM dendrimer-induced pore formation in DPPC bilayers with a coarse-grained model. J Phys Chem B 110(37):18204\u201318211","journal-title":"J Phys Chem B"},{"issue":"25","key":"91_CR60","doi-asserted-by":"crossref","first-page":"1997","DOI":"10.1002\/jcc.23031","volume":"33","author":"V Maingi","year":"2012","unstructured":"Maingi V, Jain V, Bharatam PV, Maiti PK (2012) Dendrimer building toolkit: model building and characterization of various dendrimer architectures. J Comput Chem 33(25):1997\u20132011","journal-title":"J Comput Chem"},{"issue":"2","key":"91_CR61","doi-asserted-by":"crossref","first-page":"55","DOI":"10.1002\/ddr.20008","volume":"65","author":"BN Singh","year":"2005","unstructured":"Singh BN (2005) A quantitative approach to probe the dependence and correlation of food-effect with aqueous solubility, dose\/solubility ratio, and partition coefficient (Log P) for orally active drugs administered as immediate-release formulations. Drug Develop Res 65(2):55\u201375","journal-title":"Drug Develop Res"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-017-0091-9\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-017-0091-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-017-0091-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2017,12,26]],"date-time":"2017-12-26T08:01:38Z","timestamp":1514275298000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-017-0091-9"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2017,12]]},"references-count":61,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2017,12]]}},"alternative-id":["91"],"URL":"https:\/\/doi.org\/10.1007\/s10822-017-0091-9","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2017,12]]}}}