[1] C.A. Lipinski, Drug-like properties and the causes of  poor solubility and poor permeability, Journal of pharmacological and toxicological methods, 44 (2000) 235-49.

[2] L.B. Kier, Molecular Modeling: Principles and applications by andrew leach, Longman, Edinburgh,

(1996). 

[3] R. Liggins, H. Burt, Polyether–polyester di block copolymers for the preparation of paclitaxel loaded

polymeric micelle formulations, Advanced drug delivery reviews, 54 (2002) 191-202.

[4] C. Klumpp, K. Kostarelos, M. Prato, A. Bianco, Functionalized carbon nanotubes as emerging

nanovectors for the delivery of therapeutics, Biochimica et Biophysica Acta (BBA)-Biomembranes,

1758 (2006) 404-12.

[5] A. Kordzadeh, S.  Amjad-Iranagh, M. Zarif, H. Modarress, Adsorption and encapsulation of the drug

doxorubicin on covalent functionalized carbon nanotubes: A scrutinized study by using molecular

dynamics simulation and quantum mechanics calculation, Journal of Molecular Graphics and

Modelling, 88 (2019) 11-22.

[6] A. Kordzadeh, M. Zarif, S. Amjad-Iranagh, Molecular dynamics insight of interaction between the

functionalized-carbon nanotube and cancerous cell membrane in doxorubicin delivery, Computer Methods and Programs in Biomedicine, 230 (2023) 107332.

[7] A. Torrik, S. Zaerin, M. Zarif, Doxorubicin and Imatinib co-drug delivery using non-covalently

functionalized carbon nanotube: Molecular dynamics study, Journal of Molecular Liquids, 362 (2022)

[8] S. Kavyani, M. Dadvar, H. Modarress, S. Amjad Iranagh, Molecular perspective mechanism for drug

loading on carbon nanotube–dendrimer: A coarse grained molecular dynamics study, The Journal of

Physical Chemistry B, 122 (2018) 7956-69.

[9] S.Z. Mousavi, S. Amjad-Iranagh, Y. Nademi, H. Modarress, Carbon nanotube-encapsulated drug

penetration through the cell membrane: An investigation based on steered molecular dynamics simulation, The Journal of Membrane Biology, 246 (2013) 697-704.

[10] F. Razmimanesh, S. Amjad-Iranagh, H. Modarress, Molecular dynamics simulation study of chitosan and gemcitabine as a drug delivery system, Journal of Molecular Modeling, 21 (2015) 165.

[11] W.M. Gelbart, A. Ben-Shaul, D. Roux, Micelles, membranes, microemulsions, and monolayers, Springer Science & Business Media, (2012).

[12] N.I. Jacob, N. Israelachvili, Intermolecular and surface forces, San Diego: Academic, (1992).

[13] I. Hamley, Nanoshells and nanotubes from block copolymers. Soft matter., 1 (2005) 36-43.

[14] J.N. Israelachvili, D.J. Mitchell, B.W. Ninham, Theory of self-assembly of hydrocarbon amphiphiles

into micelles and bilayers, Journal of the Chemical Society, Faraday Transactions 2: Molecular and

Chemical Physics, 72 (1976) 1525-68.

[15] E. Ritter, D. Yordanova, T. Gerlach, I. Smirnova, S. Jakobtorweihen, Molecular dynamics simulations of various micelles to predict micelle water partition equilibria with COSMOmic: Influence of micelle size and structure. Fluid Phase Equilibria, 422 (2016) 43-55.

[16] C. Tanford, Micelle shape and size, The Journal of  Physical Chemistry, 76 (1972) 3020-4.

[17] T.A. Diezi, Y. Bae, G.S. Kwon, Enhanced stability of PEG-block-poly (N-hexyl stearate l-aspartamide) micelles in the presence of serum proteins, Molecular pharmaceutics, 7 (2010) 1355-60.

[18] T. Haliloǧlu, I. Bahar, B. Erman, W.L. Mattice,  Mechanisms of the exchange of diblock copolymers

between micelles at dynamic equilibrium, Macromolecules, 29 (1996) 4764-71.

[19] A.V. Kabanov, E.V. Batrakova, Melik-Nubarov NS, Fedoseev NA, Dorodnich TY, Alakhov VY, et al. A new class of drug carriers: micelles of poly (oxyethylene)-poly (oxypropylene) block copolymers as

microcontainers for drug targeting from blood in brain, Journal of controlled release, 22 (1992) 141-57.

[20] K. Kazunori, Y. Masayuki, O. Teruo, S. Yasuhisa, Block copolymer micelles as vehicles for drug delivery, Journal of controlled release, 24 (1993) 119-32.

[21] Y. Bae, K. Kataoka, Intelligent polymeric micelles from functional poly (ethylene glycol)-poly (amino acid) block copolymers, Advanced drug delivery reviews, 61 (2009) 768-84.

[22] A.V. Kabanov, V. Chekhonin, V.Y. Alakhov, E. Batrakova, A. Lebedev, N. Melik-Nubarov, et al, The neuroleptic activity of haloperidol increases after its solubilization in surfactant micelles: micelles as

microcontainers for drug targeting, FEBS letters, 258 (1989) 343-5.

[23] N. Nishiyama, Y. Kato, Y. Sugiyama, K. Kataoka, Cis-platin-loaded polymer-metal complex micelle with time-modulated decaying property as a novel drug delivery system, Pharmaceutical research, 18 (2001) 1035-41.

[24] K. Kataoka, A. Ishihara, A. Harada, H. Miyazaki, Effect of the secondary structure of poly (l-lysine)

segments on the micellization in aqueous milieu of poly (ethylene glycol)− poly (l-lysine) block copolymer partially substituted with a hydrocinnamoyl group at the Nε-position, Macromolecules, 31 (1998) 6071-6.

[25] A. Harada, K. Kataoka, Chain length recognition: core-shell supramolecular assembly from oppositely charged block copolymers, Science, 283 (1999) 5-7.

[26] L.Y. Qiu, Y.H. Bae, Self-assembled polyethylenimine-graft-poly (ε-caprolactone) micelles

as potential dual carriers of genes and anticancer drugs, Biomaterials, 28 (2007) 4132-42.

[27] Y.S. Nam, H.S. Kang, J.Y. Park, T.G. Park, S-H. Han, I-S. Chang, New micelle-like polymer aggregates made from PEI–PLGA diblock copolymers: micellar characteristics and cellular uptake, Biomaterials, 24 (2003) 2053-9.

[28] H. Arimura, Y. Ohya, T. Ouchi, Formation of core− shell type biodegradable polymeric micelles from

amphiphilic poly (aspartic acid)-b lock-polylactide diblock copolymer, Biomacromolecules, 6 (2005) 720

[29] R.K. O'Reilly, M.J. Joralemon, K.L. Wooley, C.J. Hawker, Functionalization of micelles and shell cross linked nanoparticles using click chemistry, Chemistry of materials, 17 (2005) 5976-88.

[30] M.S. Verma, S. Liu, Y.Y. Chen, A. Meerasa, F.X. Gu, Size-tunable nanoparticles composed of dextran-b poly (D, L-lactide) for drug delivery applications, Nano Research, 5 (2012) 49-61.

[31] Y. Ikada, H. Tsuji, Biodegradable polyesters for medical and ecological applications, Macromolecular rapid communications, 21 (2000) 117-32.

[32] M. Bhendale, J.K. Singh, Molecular insights on morphology, composition, and stability of mixed

micelles formed by ionic surfactant and nonionic block copolymer in water using coarse-grained molecular dynamics simulations, Langmuir, 39 (2023) 5031-40.

[33] T. Duran, A. Costa, A. Gupta, X. Xu, H. Zhang, D. Burgess, et al, Coarse-grained molecular dynamics simulations of paclitaxel-loaded polymeric micelles, Molecular Pharmaceutics, 19 (2022) 1117-34.

[34] L. Kumar, A. Horechyy, J. Paturej, B. Nandan, J. S. Kłos, J-U. Sommer, et al, Encapsulation of nanoparticles into preformed block copolymer micelles driven by competitive solvation: Experimental studies and molecular dynamic simulations, Macromolecules, 55 (2022) 9612-26.

[35] A.S. Raman, J. Pajak, Y. Chiew, Interaction of PCL based self-assembled nano-polymeric micelles with model lipid bilayers using coarse-grained molecular dynamics simulations, Chemical physics letters, 712 (2018) 712:1-6.

[36] M.S. Sadeghi, M.R. Moghbeli, W.A. Goddard, Self‐assembly mechanism of PEG‐b‐PCL and PEG‐b

PBO‐b‐PCL amphiphilic copolymer micelles in aqueous solution from coarse grain modeling, Journal of

Polymer Science, 59 (2021) 614-26.

[37] T. Endres, M. Zheng, Ae. Kılıç, A. Turowska, M. Beck-Broichsitter, H. Renz, et al, Amphiphilic

biodegradable PEG-PCL-PEI triblock copolymers for FRET-capable in vitro and in vivo delivery of siRNA and quantum dots, Molecular pharmaceutics, 11 (2014) 1273-81.

[38] T.K. Endres, M. Beck-Broichsitter, O. Samsonova, T. Renette, T.H. Kissel, Self-assembled biodegradable amphiphilic PEG–PCL–lPEI triblock copolymers at the borderline between micelles and nanoparticles designed for drug and gene delivery, Biomaterials, 32 (2011) 7721-31.

[39] C-Q. Mao, J-Z. Du, T-M. Sun, Y-D. Yao, P-Z. Zhang, E-W. Song, et al, A biodegradable amphiphilic and cationic triblock copolymer for the delivery of siRNA targeting the acid ceramidase gene for cancer therapy, Biomaterials, 32 (2011) 3124-33.

[40] V.C.F. Mosqueira, P. Legrand, R. Gref, B. Heurtault, M. Appel, G. Barratt, Interactions between a

macrophage cell line (J774A1) and surface-modified poly (D, L-lactide) nanocapsules bearing poly (ethylene glycol), Journal of drug targeting, 7 (1999) 65-78.

[41] Y. Liu, T. Steele, T. Kissel, Degradation of hyper branched poly (ethylenimine)‐graft‐poly (caprolactone)‐block‐monomethoxyl‐poly (ethylene glycol) as a potential gene delivery vector,

Macromolecular rapid communications, 31 (2010) 1509-15.

[42] C. Sikorska, N. Gaston, Modified Lennard‐Jones potentials for nanoscale atoms, Journal

of Computational Chemistry, 41 (2020) 1985-2000.

[43] S.J. Marrink, H.J. Risselada, S. Yefimov, D.P. Tieleman, A.H. De Vries. The MARTINI force field:

coarse grained model for biomolecular simulations, The journal of physical chemistry B, 111 (2007) 7812-24.

[44] S.M.E. Kamrani, F. Hadizadeh, A coarse-grain MD (molecular dynamic) simulation of PCL–PEG and PLA–PEG aggregation as a computational model for prediction of the drug-loading efficacy of doxorubicin, Journal of Biomolecular Structure and Dynamics, 37 (2019) 4215-4221.

[45] L. Liu L, M. Zheng, D. Librizzi, T. Renette, O.M. Merkel, T. Kissel, Efficient and tumor targeted siRNA delivery by polyethylenimine-graft-polycaprolactone block-poly (ethylene glycol)-folate (PEI–PCL–PEG Fol), Molecular pharmaceutics, 13 (2016) 134-43.