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Resultats - Molecular simulation I: Complex Systems


Molecular simulation I: Complex Systems

Tesis Doctorals Dirigides / Theses 
2016 2017 2018 2019 2020
Títol: Study of RBC shape transitions induced by nanoparticles
Autor: Andre Eduardo Carneiro Dias
Director: Baulin, Vladimir
Universitat: N/D
Any: 2018
País: N/D
Títol: Molecular simulation of mixtures in lipid membranes
Autor: Adrien Berthault
Director: Baulin, Vladimir
Universitat: N/D
Any: 2018
País: N/D
Títol: Computer simulations of red blood cells and proteins interacting with nanostructured surfaces
Autor: Berardo Mario Manzi
Director: Baulin, Vladimir
Universitat: N/D
Any: 2018
País: N/D
Títol: Optimisation of wastewater treatment at Ecoparc 2
Autor: Eloísa Albacete García
Director: Mackie, Allan Donald
Universitat: N/D
Any: 2017
País: N/D
Títol: Coarse-grained mean-field simulations of surfactant micelles: static and dynamic equilibrium properties
Autor: Fabián Alonso García Daza
Director: Mackie, Allan Donald
Universitat: N/D
Any: 2017
País: N/D
Títol: Optimisation of wastewater treatment at ecoparc 2
Autor: Maria Eloisa Albacete Garcia
Director: Mackie, Allan Donald (Autor O Coautor); Allan Donald Mackie (Director); Inmaculada Sanz Velázquez
Universitat: N/D
Any: 2017
País: N/D
Títol: Association of polymers and small solute molecules with phospholipid molecules
Autor: Yachong Guo
Director: Baulin, Vladimir
Universitat: N/D
Any: 2016
País: N/D
Títol: Coarse-Grained Mean-Field Simulations of Surfactant Micelles: Static and Dynamic Equilibrium Properties
Autor: Fabián Alonso García Daza
Director: Mackie, Allan Donald (Autor O Coautor); Allan Donald Mackie
Universitat: N/D
Any: 2016
País: N/D
Publicacions en Revista / Papers 
2016 2017 2018 2019 2020
Títol: Unexpected Cholesterol-Induced Destabilization of Lipid Membranes near Transmembrane Carbon Nanotubes
Autors: Guo, Yachong; Werner, Marco; Fleury, Jean-Baptiste; Baulin, Vladimir
Any: 2020 Clau: Article
Revista: PHYSICAL REVIEW LETTERS
País: N/D
Títol: The multi-faceted mechano-bactericidal mechanism of nanostructured surfaces
Autors: Ivanova EP, Linklater DP, Werner M, Baulin VA, Xu X, Vrancken N, Rubanov S, Hanssen E, Wandiyanto J, Truong VK, Elbourne A, Maclaughlin S, Juodkazis S, Crawford RJ
Any: 2020 Clau: Article
Revista: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
País: N/D
Títol: Mechano-bactericidal actions of nanostructured surfaces
Autors: Linklater DP; Baulin VA; Juodkazis S; Crawford RJ; Stoodley P; Ivanova EP
Any: 2020 Clau: Review
Revista: NATURE REVIEWS MICROBIOLOGY
País: N/D
Títol: Tunable morphological changes of asymmetric titanium nanosheets with bactericidal properties
Autors: Wandiyanto, Jason, V; Tamanna, Tasnuva; Linklater, Denver P; Vi Khanh Truong; Al Kobaisi, Mohammad; Baulin, Vladimir A; Joudkazis, Saulius; Thissen, Helmut; Crawford, Russell J; Ivanova, Elena P
Any: 2020 Clau: Article
Revista: JOURNAL OF COLLOID AND INTERFACE SCIENCE
País: N/D
Títol: Neural network learns physical rules for copolymer translocation through amphiphilic barriers
Autors: Werner M; Guo Y; Baulin VA
Any: 2020 Clau: Article
Revista: NPJ COMPUTATIONAL MATERIALS
País: N/D
Títol: Generalised dissipative particle dynamics with energy conservation: Density- And temperature-dependent potentials
Autors: Avalos JB; Lísal M; Larentzos JP; Mackie AD; Brennan JK
Any: 2019 Clau: Article
Revista: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
País: N/D
Títol: Interaction of Giant Unilamellar Vesicles with the Surface Nanostructures on Dragonfly Wings
Autors: Cheeseman S; Truong VK; Walter V; Thalmann F; Marques CM; Hanssen E; Vongsvivut J; Tobin MJ; Baulin VA; Juodkazis S; Maclaughlin S; Bryant G; Crawford RJ; Ivanova EP
Any: 2019 Clau: Article
Revista: LANGMUIR
País: N/D
Títol: High-Throughput 3D Visualization of Nanoparticles attached to the Sur-face of Red Blood Cells
Autors: Dias, Andre; Werner, Marco; Ward, Kevin R.; Fleury, Jean-Baptiste; Baulin, Vladimir A.
Any: 2019 Clau: Article
Revista: NANOSCALE
País: N/D
Títol: Imaging the air-water interface: characterising biomimetic and natural hydrophobic surfaces using in situ atomic force microscopy
Autors: Elbourne, Aaron; Dupont, Madeleine F.; Collett, Simon; Vi Khanh Truong; Xu, XiuMei; Vrancken, Nandi; Baulin, Vladimir; Ivanova, Elena P.; Crawford, Russell J.
Any: 2019 Clau: Article
Revista: JOURNAL OF COLLOID AND INTERFACE SCIENCE
País: N/D
Títol: The pyrrolopyrimidine colchicine-binding site agent PP-13 reduces the metastatic dissemination of invasive cancer cells in vitro and in vivo
Autors: Gilson, Pauline; Couvet, Morgane; Vanwonterghem, Laetitia; Henry, Maxime; Vollaire, Julien; Baulin, Vladimir; Werner, Marco; Orlowska, Anna; Josserand, Veronique; Mahuteau-Betzer, Florence; Lafanechere, Laurence; Coll, Jean-Luc; Busser, Benoit; Hurbin, Amandine
Any: 2019 Clau: Article
Revista: BIOCHEMICAL PHARMACOLOGY
País: N/D
Títol: Shape-Adaptive Single-Chain Nanoparticles Interacting with Lipid Membranes
Autors: Guo, Yachong; Werner, Marco; Li, Wenfei; Sommer, Jens-Uwe; Baulin, Vladimir A
Any: 2019 Clau: Article
Revista: MACROMOLECULES
País: N/D
Títol: Simulations of Protein Adsorption on Nanostructured Surfaces
Autors: Manzi BM, Werner M, Ivanova EP, Crawford RJ, Baulin VA
Any: 2019 Clau: Article
Revista: SCIENTIFIC REPORTS
País: N/D
Títol: The idiosyncratic self-cleaning cycle of bacteria on regularly arrayed mechano-bactericidal nanostructures
Autors: Nguyen DHK, Loebbe C, Linklater DP, Xu X, Vrancken N, Katkus T, Juodkazis S, Maclaughlin S, Baulin V, Crawford RJ, Ivanova EP
Any: 2019 Clau: Article
Revista: NANOSCALE
País: N/D
Títol: Blood flow in channel constrictions: a lattice-Boltzmann consistent comparison between Newtonian and non-Newtonian models
Autors: Orozco G, Gonzalez-Hidalgo C, Mackie A, Diaz J, Roa Romero D
Any: 2019 Clau: Article
Revista: JOURNAL OF APPLIED FLUID MECHANICS
País: N/D
Títol: Macromolecular inversion-driven polymer insertion into model lipid bilayer membranes
Autors: Ramadurai S, Kohut A, Sarangi NK, Zholobko O, Baulin VA, Voronov A, Keyes TE
Any: 2019 Clau: Article
Revista: JOURNAL OF COLLOID AND INTERFACE SCIENCE
País: N/D
Títol: Bridging molecular simulation models and elastic theories for amphiphilic membranes
Autors: Berthault A, Werner M, Baulin V
Any: 2018 Clau: Article
Revista: JOURNAL OF CHEMICAL PHYSICS
País: N/D
Títol: Subtle Variations in Surface Properties of Black Silicon Surfaces Influence the Degree of Bactericidal Efficiency
Autors: Bhadra, Chris M; Werner, Marco; Baulin, Vladimir A; Vi Khanh Truong; Al Kobaisi, Mohammad; Song Ha Nguyen; Balcytis, Armandas; Juodkazis, Saulius; Wang, James Y; Mainwaring, David E; Crawford, Russell J; Ivanova, Elena P
Any: 2018 Clau: Article
Revista: NANO-MICRO LETTERS
País: N/D
Títol: Pillars of Life: Is There a Relationship between Lifestyle Factors and the Surface Characteristics of Dragonfly Wings?
Autors: Cheeseman S, Owen S, Truong VK, Meyer D, Ng SH, Vongsvivut J, Linklater D, Tobin MJ, Werner M, Baulin VA, Luque P, Marchant R, Juodkazis S, Crawford RJ, Ivanova EP
Any: 2018 Clau: Article
Revista: ACS OMEGA
País: N/D
Títol: Subtle Variations in Surface Properties of Black Silicon Surfaces Influence the Degree of Bactericidal Efficiency. , volume 10(2), pages 36, 2018.
Autors: Chris M. Bhadra; Marco Werner; Vladimir A. Baulin; Vi Khanh Truong; Mohammad Al Kobaisi; Song Ha Nguyen; Armandas Balcytis; Saulius Juodkazis; James Y. Wang; David E. Mainwaring; Russell J. Crawford; Elena P. Ivanova,
Any: 2018 Clau: Article
Revista: NANO-MICRO LETTERS
País: N/D
Títol: Coarse-grained simulations of modified Jeffamine ED900 micelles
Autors: Garcia Daza, Fabian A.; Mackie, Allan D.;
Any: 2018 Clau: Article
Revista: MOLECULAR SIMULATION
País: N/D
Títol: Tension-Induced Translocation of an Ultrashort Carbon Nanotube through a Phospholipid Bilayer
Autors: Guo Y, Werner M, Seemann R, Baulin V, Fleury J
Any: 2018 Clau: Article
Revista: ACS NANO
País: N/D
Títol: Mechano-bactericidal mechanism of graphene nanomaterials
Autors: Linklater D, Baulin V, Juodkazis S, Ivanova E
Any: 2018 Clau: Review
Revista: INTERFACE FOCUS
País: N/D
Títol: High Aspect Ratio Nanostructures Kill Bacteria via Storage and Release of Mechanical Energy
Autors: Linklater DP, De Volder M, Baulin VA, Werner M, Jessl S, Golozar M, Maggini L, Rubanov S, Hanssen E, Juodkazis S, Ivanova EP
Any: 2018 Clau: Article
Revista: ACS NANO
País: N/D
Títol: Structure and Chemical Organization in Damselfly Calopteryx haemorrhoidalis Wings: A Spatially Resolved FTIR and XRF Analysis with Synchrotron Radiation
Autors: Stuhr S, Truong VK, Vongsvivut J, Senkbeil T, Yang Y, Al Kobaisi M, Baulin VA, Werner M, Rubanov S, Tobin MJ, Cloetens P, Rosenhahn A, Lamb RN, Luque P, Marchant R, Ivanova EP
Any: 2018 Clau: Article
Revista: SCIENTIFIC REPORTS
País: N/D
Títol: Study of melanin localization in the mature male Calopteryx haemorrhoidalis damselfly wings
Autors: Truong VK, Vongsvivut J, Geeganagamage NM, Tobin MJ, Luque P, Baulin V, Werner M, Maclaughlin S, Crawford RJ, Ivanova EP
Any: 2018 Clau: Article
Revista: JOURNAL OF SYNCHROTRON RADIATION
País: N/D
Títol: Pheochromocytoma (PC12) Cell Response on Mechanobactericidal Titanium Surfaces
Autors: Wandiyanto JV, Linklater D, Perera PGT, Orlowska A, Truong VK, Thissen H, Ghanaati S, Baulin V, Crawford RJ, Juodkazis S, Ivanova EP
Any: 2018 Clau: Article
Revista: MATERIALS
País: N/D
Títol: Nanomaterial interactions with biomembranes: Bridging the gap between soft matter models and biological context
Autors: Werner M, Auth T, Beales P, Fleury J, Höök F, Kress H, Van Lehn R, Müller M, Petrov E, Sarkisov L, Sommer J, Baulin V
Any: 2018 Clau: Article
Revista: BIOINTERPHASES
País: N/D
Títol: Simulation Analysis of the Kinetic Exchange of Copolymer Surfactants in Micelles
Autors: García Daza F; Avalos J; Mackie A
Any: 2017 Clau: Article
Revista: LANGMUIR
País: N/D
Títol: Logarithmic Exchange Kinetics in Monodisperse Copolymeric Micelles
Autors: García Daza F; Bonet Avalos J; Mackie A
Any: 2017 Clau: Article
Revista: PHYSICAL REVIEW LETTERS
País: N/D
Títol: Simulation Analysis of the Kinetic Exchange of Copolymer Surfactants in Micelles
Autors: García Daza FA, Avalos JB, Mackie AD.
Any: 2017 Clau: Article
Revista: LANGMUIR
País: N/D
Títol: Logarithmic Exchange Kinetics in Monodisperse Copolymeric Micelles
Autors: García Daza FA, Bonet Avalos J, Mackie AD.
Any: 2017 Clau: Article
Revista: PHYSICAL REVIEW LETTERS
País: N/D
Títol: GPU implementation of the Rosenbluth generation method for static Monte Carlo simulations
Autors: Guo Y, Baulin V
Any: 2017 Clau: Article
Revista: COMPUTER PHYSICS COMMUNICATIONS
País: N/D
Títol: Bactericidal activity of self-assembled palmitic and stearic fatty acid crystals on highly ordered pyrolytic graphite
Autors: Ivanova EP, Nguyen SH, Guo Y, Baulin VA, Webb HK, Truong VK, Wandiyanto JV, Garvey CJ, Mahon PJ, Mainwaring DE, Crawford RJ.
Any: 2017 Clau: Article
Revista: ACTA BIOMATERIALIA
País: N/D
Títol: The effect of a high frequency electromagnetic field in the microwave range on red blood cells
Autors: Nguyen THP; Pham VTH; Baulin V; Croft RJ; Crawford RJ; Ivanova EP
Any: 2017 Clau: Article
Revista: SCIENTIFIC REPORTS
País: N/D
Títol: The Effect of Coatings and Nerve Growth Factor on Attachment and Differentiation of Pheochromocytoma Cells
Autors: Orlowska A, Perera PT, Al Kobaisi MA, Dias A, Nguyen HKD, Ghanaati S, Baulin V, Crawford RJ, Ivanova EP
Any: 2017 Clau: Article
Revista: MATERIALS
País: N/D
Títol: Dynamic studies of the interaction of a pH responsive, amphiphilic polymer with a DOPC lipid membrane
Autors: Ramadurai S, Werner M, Slater NKH, Martin A, Baulin VA, Keyes TE.
Any: 2017 Clau: Article
Revista: SOFT MATTER
País: N/D
Títol: Apatite nanoparticles strongly improve red blood cell cryopreservation by mediating trehalose delivery via enhanced membrane permeation
Autors: Stefanic M, Ward K, Tawfik H, Seemann R, Baulin V, Guo Y, Fleury JB, Drouet C.
Any: 2017 Clau: Article
Revista: BIOMATERIALS
País: N/D
Títol: The susceptibility of Staphylococcus aureus CIP 65.8 and Pseudomonas aeruginosa ATCC 9721 cells to the bactericidal action of nanostructured Calopteryx haemorrhoidalis damselfly wing surfaces
Autors: Truong VK; Geeganagamage NM; Baulin VA; Vongsvivut J; Tobin MJ; Luque P; Crawford RJ; Ivanova EP
Any: 2017 Clau: Article
Revista: APPLIED MICROBIOLOGY AND BIOTECHNOLOGY
País: N/D
Títol: Thermal Tunneling of Homopolymers through Amphiphilic Membranes
Autors: Werner M; Bathmann J; Baulin V; Sommer J
Any: 2017 Clau: Article
Revista: ACS MACRO LETT
País: N/D
Títol: Peroxidised phospholipid bilayers: insight from coarse-grained molecular dynamics simulations
Autors: Guo Y, Baulin VA, Thalmann F.
Any: 2016 Clau: Article
Revista: SOFT MATTER
País: N/D
Títol: Direct proof of spontaneous translocation of lipid-covered hydrophobic nanoparticles through a phospholipid bilayer
Autors: Guo Y, Terazzi E, Seemann R, Fleury JB, Baulin VA.
Any: 2016 Clau: Article
Revista: SCIENCE ADVANCES
País: N/D
Títol: Adsorption of Human Plasma Albumin and Fibronectin onto Nanostructured Black Silicon Surfaces
Autors: Nguyen DHK, Pham VTH, Al Kobaisi M, Bhadra C, Orlowska A, Ghanaati S, Manzi BM, Baulin VA, Joudkazis S, Kingshott P, Crawford RJ, Ivanova EP.
Any: 2016 Clau: Article
Revista: LANGMUIR
País: N/D
Títol: The Bioeffects Resulting from Prokaryotic Cells and Yeast Being Exposed to an 18 GHz Electromagnetic Field
Autors: Nguyen TH, Pham VT, Nguyen SH, Baulin V, Croft RJ, Phillips B, Crawford RJ, Ivanova EP.
Any: 2016 Clau: Article
Revista: PLOS ONE
País: N/D
Títol: Physical Absorption of Green House Gases in Amines: The Influence of Functionality, Structure, and Cross-Interactions
Autors: Orozco, Gustavo A.; Lachet, Veronique; Mackie, Allan D.;
Any: 2016 Clau: Article
Revista: JOURNAL OF PHYSICAL CHEMISTRY B
País: N/D
Títol: Race for the Surface: Eukaryotic Cells Can Win
Autors: Pham VT, Truong VK, Orlowska A, Ghanaati S, Barbeck M, Booms P, Fulcher AJ, Bhadra CM, Buividas R, Baulin V, Kirkpatrick CJ, Doran P, Mainwaring DE, Juodkazis S, Crawford RJ, Ivanova EP.
Any: 2016 Clau: Article
Revista: ACS APPLIED MATERIALS & INTERFACES
País: N/D
Llibres / Books 
2016 2017 2018 2019 2020
Capítols de Llibre / Book chapters 
2016 2017 2018 2019 2020
Altres Documents / Other documents 
2016 2017 2018 2019 2020
Patents Sol.licitades / Patents 
2016 2017 2018 2019 2020
Títol: A computer implemented method of generation of statistically uncorrelated molecule's conformations and computer programs
Autors: BAULIN, VLADIMIR (Autor o Coautor)
Any: 2016 Tipus: Patent
Organismes: N/D
Països: N/D
Congressos / Conferences 
2016 2017 2018 2019 2020
Autor/a: Maria Pantelidou ; Allan D.Mackie
Títol: Coarse-grained mean-field simulations of a triblock copolymer system. The effect of flexibility on the micellization behavior
Congrés/acte: 17TH CONGRESS OF THE HELLENIC PHYSICS UNION (EEF17)
Congrés/acte: Poster
Any: 2018
Autor/a: Pantelidou, M.; Mackie, A.D.
Títol: Coarse-grained mean-field simulations of a triblock copolymer system. The effect of flexibility on the micellization behavior
Congrés/acte: CONFERENCE ON COMPLEX SYSTEMS 2018 (CCS2018)
Congrés/acte: Poster
Any: 2018