Forskningsresultat per år
Forskningsresultat per år
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2024
Molecular Modeling in Drug Delivery: Polymer Protective Coatings as Case Study
Bunker, A. & Kehrein, J., 1 jan. 2024, Exploring Computational Pharmaceutics - Ai and Modeling in Pharma 4.0. Wiley, s. 104-198 95 s.Forskningsoutput: Kapitel i bok/rapport/konferenshandling › Kapitel › Vetenskaplig › Peer review
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POxload: Machine Learning Estimates Drug Loadings of Polymeric Micelles: Molecular Pharmaceutics
Kehrein, J., Bunker, A. & Luxenhofer, R., 2024, I: Molecular Pharmaceutics. 21, 7, s. 3356-3374 19 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Thionation of Poly(2-ethyl-2-oxazoline) and Its Effect on Solubility and Cloud Point
Hacıoglu, A., Baddam, V., Kerr, A. I., Kehrein, J., Bunker, A. E. & Luxenhofer, R., 2024, I: Macromolecules. 57, 21, s. 10368–10378 11 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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2023
Activity and potential mechanisms of action of persimmon tannins according to their structures: A review
Wang, R., Shi, X., Li, K., Bunker, A. & Li, C., 1 juli 2023, I: International Journal of Biological Macromolecules. 242, 3, 12 s.Forskningsoutput: Tidskriftsbidrag › Översiktsartikel › Peer review
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Expanding the Paradigm of Structure-Based Drug Design: Molecular Dynamics Simulations Support the Development of New Pyridine-Based Protein Kinase C–Targeted Agonists
Lautala, S., Provenzani, R., Tarvainen, I., Sirna, K., Karhu, T., Grazhdankin, E., Lehtinen, A. K., S'ad, H., Koivuniemi, A., Xhaard, H., Tuominen, R. K., Talman, V., Bunker, A. E. & Yli-Kauhaluoma, J., 13 apr. 2023, I: Journal of Medicinal Chemistry. 66, 7, s. 4588-4602 15 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Unravel the Tangle: Atomistic Insight into Ultrahigh Curcumin-Loaded Polymer Micelles
Kehrein, J., Gürsöz, E., Davies, M., Luxenhofer, R. & Bunker, A., 1 nov. 2023, I: Small. 19, 44, 17 s., 2303066.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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2022
Insights into the behavior of unsaturated diacylglycerols in mixed lipid bilayers in relation to protein kinase C activation—A molecular dynamics simulation study
Heinonen, S., Lautala, S., Koivuniemi, A. & Bunker, A., 1 sep. 2022, I: Biochimica et Biophysica Acta. Biomembranes. 1864, 9, 12 s., 183961.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Promoting Cardiac Repair through Simple Engineering of Nanoparticles with Exclusive Targeting Capability toward Myocardial Reperfusion Injury by Thermal Resistant Microfluidic Platform
Liu, Z., Lian, W., Long, Q., Cheng, R., Torrieri, G., Zhang, B., Koivuniemi, A., Mahmoudzadeh, M., Bunker, A., Gao, H., He, H., Chen, Y., Hirvonen, J., Zhou, R., Zhao, Q., Ye, X., Deng, X. & Santos, H. A., sep. 2022, I: Advanced Functional Materials. 32, 36, 14 s., 2204666.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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2021
Mechanistic Insight into How PEGylation Reduces the Efficacy of pH-Sensitive Liposomes from Molecular Dynamics Simulations
Mahmoudzadeh, M., Magarkar, A., Koivuniemi, A., Róg, T. & Bunker, A., 5 juli 2021, I: Molecular Pharmaceutics. 18, 7, s. 2612-2621 10 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Mechanistic Understanding from Molecular Dynamics in Pharmaceutical Research 2: Lipid Membrane in Drug Design
Róg, T., Girych, M. & Bunker, A., 19 okt. 2021, I: Pharmaceuticals. 14, 10, 99 s., 1062.Forskningsoutput: Tidskriftsbidrag › Översiktsartikel › Peer review
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2020
Bitopic and Peripheral Membrane Proteins as Drug Targets: Broader Biophysical Insight from Biomembrane Simulations that Transcends the "Lock and Key'' Paradigm
Bunker, A., 7 feb. 2020, I: Biophysical Journal. 118, 3, s. 160A-160A 1 s.Forskningsoutput: Tidskriftsbidrag › Mötesabstrakt › Peer review
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Cholesterol Reduces Partitioning of Antifungal Drug Itraconazole into Lipid Bilayers
Poojari, C., Zak, A., Dzieciuch-Rojek, M., Bunker, A., Kepczynski, M. & Rog, T., 19 mars 2020, I: Journal of Physical Chemistry B. 124, 11, s. 2139-2148 10 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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In Vitro and in Vivo Behavior of Liposomes Decorated with PEGs with Different Chemical Features
Mastrotto, F., Brazzale, C., Bellato, F., De Martin, S., Grange, G., Mahmoudzadeh, M., Magarkar, A., Bunker, A., Salmaso, S. & Caliceti, P., feb. 2020, I: Molecular Pharmaceutics. 17, 2, s. 472-487 16 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery
Bunker, A. & Rog, T., 25 nov. 2020, I: Frontiers in Molecular Biosciences. 7, 36 s., 604770.Forskningsoutput: Tidskriftsbidrag › Översiktsartikel › Peer review
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Rigorous computational study reveals what docking overlooks: Double trouble from membrane association in protein kinase C modulators
Lautala, S., Provenzani, R., Koivuniemi, A., Kulig, W., Talman, V., Rog, T., Tuominen, R. K., Yli-Kauhaluoma, J. & Bunker, A. E., 23 nov. 2020, I: Journal of Chemical Information and Modeling. 60, 11, s. 5624-5633 10 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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2019
A potent partial agonist of PKC orients in membranes like the biological activator diacylglycerol
Lautala, S., Koivuniemi, A., Kulig, W., Rog, T., Talman, V., Tuominen, R. & Bunker, A., juli 2019, I: European Biophysics Journal. 48, s. S122-S122 1 s.Forskningsoutput: Tidskriftsbidrag › Mötesabstrakt › Peer review
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Determinants of Orexin Receptor Binding and Activation—A Molecular Dynamics Study
Karhu, L., Magarkar, A., Bunker, A. & Xhaard, H., 28 mars 2019, I: Journal of Physical Chemistry B. 123, 12, s. 2609-2622 14 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Insight into the antimicrobial mechanism of action of β2,2-amino acid derivatives from molecular dynamics simulation: Dancing the can-can at the membrane surface
Koivuniemi, A., Fallarero, A. & Bunker, A., 1 nov. 2019, I: Biochimica et Biophysica Acta. Biomembranes. 1861, 11, 8 s., 183028.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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The catalytic mechanism of MB-COMT: new drug design paradigm?
Bunker, A., Rog, T., Magarkar, A., Parkkila, P., Lajunen, T., Mobarak, E., Cramariuc, O., Licari, G. & Vauthey, E., juli 2019, I: European Biophysics Journal. 48, s. S63-S63 1 s.Forskningsoutput: Tidskriftsbidrag › Mötesabstrakt › Peer review
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2018
Biophysical Characterization of Supported Lipid Bilayers Using Parallel Dual-Wavelength Surface Plasmon Resonance and Quartz Crystal Microbalance Measurements
Parkkila, P., Elderdfi, M., Bunker, A. & Viitala, T., 10 juli 2018, I: Langmuir. 34, 27, s. 8081-8091 11 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Characterization of membrane–foulant interactions with novel combination of Raman spectroscopy, surface plasmon resonance and molecular dynamics simulation
Virtanen, T., Parkkila, P., Koivuniemi, A., Lahti, J., Viitala, T., Kallioinen, M., Mänttäri, M. & Bunker, A., 31 okt. 2018, I: Separation and Purification Technology. 205, s. 263-272 10 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Comparison of time-gated surface-enhanced raman spectroscopy (TG-SERS) and classical SERS based monitoring of Escherichia coli cultivation samples
Kögler, M., Paul, A., Anane, E., Birkholz, M., Bunker, A., Viitala, T., Maiwald, M., Junne, S. & Neubauer, P., 2018, I: Biotechnology Progress. 34, 6, s. 1533-1542 10 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Control of Peptide Aggregation and Fibrillation by Physical PEGylation
Ambrosio, E., Podmore, A., dos Santos, A. L. G., Magarkar, A., Bunker, A., Caliceti, P., Mastrotto, F., van der Walle, C. F. & Salmaso, S., okt. 2018, I: Biomacromolecules. 19, 10, s. 3958-3969 12 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Glyceryl Monostearate: Probing the Self Assembly of a Lipid Amenable To Surface Modification for Hepatic Targeting
Marwah, M., Magarkar, A., Ray, D., Aswal, V., Bunker, A. & Nagarsenker, M., 27 sep. 2018, I: Journal of Physical Chemistry C. 122, 38, s. 22160-22169 10 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Lipid Architectonics for Superior Oral Bioavailability of Nelfinavir Mesylate: Comparative in vitro and in vivo Assessment
Belubbi, T., Shevade, S., Dhawan, V., Sridhar, V., Majumdar, A., Nunes, R., Araujo, F., Sarmento, B., Nagarsenker, K., Steiniger, F., Fahr, A., Magarkar, A., Bunker, A. & Nagarsenker, M., nov. 2018, I: AAPS PharmSciTech. 19, 8, s. 3584-3598 15 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Membrane bound COMT isoform is an interfacial enzyme: general mechanism and new drug design paradigm
Magarkar, A., Parkkila, P., Viitala, T., Lajunen, T., Mobarak, E., Licari, G., Cramariuc, O., Vauthey, E., Rog, T. & Bunker, A., 11 apr. 2018, I: Chemical Communications. 54, 28, s. 3440-3443 4 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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The effect of light sensitizer localization on the stability of indocyanine green liposomes
Lajunen, T., Nurmi, R., Wilbie, D., Ruoslahti, T., Johansson, N. G., Korhonen, O., Rog, T., Bunker, A., Ruponen, M. & Urtti, A., 28 aug. 2018, I: Journal of Controlled Release. 284, s. 213-223 11 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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2017
A computational study suggests that replacing PEG with PMOZ may increase exposure of hydrophobic targeting moiety
Magarkar, A., Rog, T. & Bunker, A., 30 maj 2017, I: European Journal of Pharmaceutical Sciences. 103, s. 128-135 8 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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A novel in silico framework to improve MHC-I epitopes and break the tolerance to melanoma
Capasso, C., Magarkar, A., Cervera-Carascon, V., Fusciello, M., Feolaf, S., Muller, M., Garofalo, M., Kuryk, L., Tahtinen, S., Pastore, L., Bunker, A. & Cerullo, V., 2017, I: OncoImmunology. 6, 9, 14 s., 1319028.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Effect of piroxicam on lipid membranes: Drug encapsulation and gastric toxicity aspects
Wilkosz, N., Rissanen, S., Cyza, M., Szybka, R., Nowakowska, M., Bunker, A., Rog, T. & Kepczynski, M., 30 mars 2017, I: European Journal of Pharmaceutical Sciences. 100, s. 116-125 10 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Effects of Membrane PEGylation on Entry and Location of Antifungal Drug Itraconazole and Their Pharmacological Implications
Dzieciuch-Rojek, M., Poojari, C., Bednar, J., Bunker, A., Kozik, B., Nowakowska, M., Vattulainen, I., Wydro, P., Kepczynski, M. & Rog, T., apr. 2017, I: Molecular Pharmaceutics. 14, 4, s. 1057-1070 14 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Influence of doxorubicin on model cell membrane properties: insights from in vitro and in silico studies
Alves, A. C., Magarkar, A., Horta, M., Lima, J. L. F. C., Bunker, A., Nunes, C. & Reis, S., 24 juli 2017, I: Scientific Reports. 7, 11 s., 6343.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Interactions between Chloramphenicol, Carrier Polymers, and Bacteria-Implications for Designing Electrospun Drug Delivery Systems Countering Wound Infection
Preem, L., Mahmoudzadeh, M., Putrins, M., Meos, A., Laidmäe, I., Romann, T., Aruväli, J., Härmäs, R., Koivuniemi, A., Bunker, A., Tenson, T. & Kogermann, K., dec. 2017, I: Molecular Pharmaceutics. 14, 12, s. 4417-4430 14 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Oligomerization Alters Binding Affinity between Amyloid Beta and a Modulator of Peptide Aggregation
Hilt, S., Rojalin, T., Viitala, T., Koivuniemi, A., Bunker, A., Wachsmann-Hogiu, S., Kalai, T., Hideg, K., Yliperttula, M. & Voss, J. C., 2 nov. 2017, I: Journal of Physical Chemistry C. 121, 43, s. 23974-23987 14 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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2016
Computational Modeling Using the Multiscale Modeling Paradigm: The Key to Achieving Rational Design in Nanomedicine; Liposome-Based Drug Delivery Systems as a Case Study
Bunker, A., 2016, I: CRS Newsletter. 33, 5, s. 13-15 3 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig
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Design of cholesterol arabinogalactan anchored liposomes for asialoglycoprotein receptor mediated targeting to hepatocellular carcinoma: In silico modeling, in vitro and in vivo evaluation
Pathak, P., Dhawan, V., Magarkar, A., Danne, R., Govindarajan, S., Ghosh, S., Steiniger, F., Chaudhari, P., Gopal, V., Bunker, A. E., Rog, T., Fahr, M. & Nagarsenker, M., 23 maj 2016, I: International Journal of Pharmaceutics. 509, 1-2, s. 149-158 10 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Detection of Listeria innocua on roll-to-roll produced SERS substrates with gold nanoparticles
Uusitalo, S., Kogler, M., Välimaa, A.-L., Popov, A., Ryabchikov, Y., Kontturi, V., Siitonen, S., Petäjä, J., Virtanen, T., Laitinen, R., Kinnunen, M., Meglinski, I., Kabashin, A., Bunker, A., Viitala, T. & Hiltunen, J., 2016, I: RSC Advances. 6, 67, s. 62981-62989 9 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Indocyanine Green-Loaded Liposomes for Light-Triggered Drug Release
Lajunen, T., Kontturi, L.-S., Viitala, L., Manna, M., Cramariuc, O., Rog, T., Bunker, A., Laaksonen, T., Viitala, T., Murtomäki, L. & Urtti, A., juni 2016, I: Molecular Pharmaceutics. 13, 6, s. 2095-2107 13 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Oncolytic adenoviruses coated with MHC-I tumor epitopes increase the anti-tumor immunity and efficacy against melanoma
Capasso, C., Hirvinen, M., Garofalo, M., Romaniuk, D., Kuryk, L., Sarvela, T., Vitale, A., Antopolsky, M., Magarkar, A., Viitala, T., Suutari, T., Bunker, A., Yliperttula, M., Urtti, A. & Cerullo, V., 2016, I: OncoImmunology. 5, 4, 11 s., 1105429.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Rational design of liposomal drug delivery systems, a review: Combined experimental and computational studies of lipid membranes, liposomes and their PEGylation
Bunker, A., Magarkar, A. & Viitala, T., okt. 2016, I: Biochimica et Biophysica Acta. Biomembranes. 1858, 10, s. 2334-2352 19 s.Forskningsoutput: Tidskriftsbidrag › Översiktsartikel › Peer review
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Stearylated cycloarginine nanosystems for intracellular delivery - simulations, formulation and proof of concept
Dhawan, V., Magarkar, A., Joshi, G., Makhija, D., Jain, A., Shah, J., Reddy, B. V. V., Krishnapriya, M., Rog, T., Bunker, A., Jagtap, A. & Nagarsenker, M., 2016, I: RSC Advances. 6, 114, s. 113538-113550 13 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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2015
Molecular Modeling as a Tool to Understand the Role of Poly (Ethylene) Glycol in Drug Delivery
Bunker, A., 2015, Computational pharmaceutics: application of molecular modelling to drug discovery. Ouyang, D. & Smith, S. C. (red.). New York: John Wiley & Sons Ltd. , s. 217-233 16 s.Forskningsoutput: Kapitel i bok/rapport/konferenshandling › Kapitel › Vetenskaplig › Peer review
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New oncolytic vaccine platform enhance anti-tumor immunity in humanized mice with human melanomas
Capasso, C., Hirvinen, M., Garofalo, M., Romaniuk, D., Kuryk, L., Sarvela, T., Vitale, A., Antopolsky, M., Magarkar, A., Viitala, T., Suutari, T., Bunker, A., Yliperttula, M., Urtti, A. & Cerullo, V., 1 okt. 2015, I: Human Gene Therapy. 26, 10, s. A53-A53 1 s.Forskningsoutput: Tidskriftsbidrag › Mötesabstrakt › Peer review
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PEGylated Liposomes as Carriers of Hydrophobic Porphyrins
Dzieciuch, M., Rissanen, S., Szydlowska, N., Bunker, A., Kumorek, M., Jamroz, D., Vattulainen, I., Nowakowska, M., Rog, T. & Kepczynski, M., 4 juni 2015, I: Journal of Physical Chemistry B. 119, 22, s. 6646-6657 12 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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2014
Cholesterol level affects surface charge of lipid membranes in saline solution
Magarkar, A., Dhawan, V., Kallinteri, P., Viitala, T., Elmowafy, M., Rog, T. & Bunker, A., 21 maj 2014, I: Scientific Reports. 4, 5 s., 5005.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Effect of PEGylation on Drug Entry into Lipid Bilayer
Rissanen, S., Kumorek, M., Martinez-Seara, H., Li, Y.-C., Jamroz, D., Bunker, A., Nowakowska, M., Vattulainen, I., Kepczynski, M. & Rog, T., 9 jan. 2014, I: Journal of Physical Chemistry B. 118, 1, s. 144-151 8 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Hydrophobin Film Structure for HFBI and HFBII and Mechanism for Accelerated Film Formation
Magarkar, A., Mele, N., Abdel-Rahman, N., Butcher, S., Torkkeli, M., Serimaa, R., Paananen, A., Linder, M. & Bunker, A., juli 2014, I: PLoS Computational Biology. 10, 7, 13 s., 1003745.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Molecular Dynamics Simulation of Inverse-Phosphocholine Lipids
Magarkar, A., Róg, T. & Bunker, A., 1 aug. 2014, I: Journal of Physical Chemistry C. 118, 33, s. 19444-19449 6 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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Molecular Dynamics Simulation of PEGylated Membranes with Cholesterol: Building Toward the DOXIL Formulation
Magarkar, A., Rog, T. & Bunker, A., 17 juli 2014, I: Journal of Physical Chemistry C. 118, 28, s. 15541-15549 9 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review
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2013
Force Biased Molecular Dynamics Simulation Study of Effect of Dendrimer Generation on Interaction with DNA
Nandy, B., Maiti, P. K. & Bunker, A., 2013, I: Journal of Chemical Theory and Computation. 9, 1, s. 722-729 8 s.Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review