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Materials Research Institute

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Dr Mario Orsi

Laurea (Milan), PhD (Southampton)

Lecturer in Biomedical Engineering & Biomaterials

Department School of Engineering and Materials Science
 Engineering 121, Mile End
Telephone +44 (0)20 7882 3450
Email m.orsi@qmul.ac.uk
Homepage http://www.sems.qmul.ac.uk/m.orsi

Research Keywords

Molecular simulation, Nanomaterials, Interfaces, Membranes, Water

Research Interests

Our main area of investigation involves the development and application of computational methods for molecular modelling and simulation. Specific research topics include lipid membranes, water, proteins, drug permeation, coarse-grained modelling, multiscale molecular dynamics, and high-performance computing. For more information, please visit: http://www.orsi.sems.qmul.ac.uk

2016

Ding W, Palaiokostas M and Orsi M (2016). Stress testing the ELBA water model. Molecular Simulation  vol. 42, (4) 337-346. 10.1080/08927022.2015.1047367

Ding W, Palaiokostas M and Orsi M (2016). Stress testing the ELBA water model. Molecular Simulation  vol. 42, (4) 337-346. 10.1080/08927022.2015.1047367

2015

Ding W, Palaiokostas M, Wang W and Orsi M (2015). Effects of Lipid Composition on Bilayer Membranes Quantified by All-Atom Molecular Dynamics. The Journal of Physical Chemistry B  vol. 119, (49) 15263-15274. 10.1021/acs.jpcb.5b06604

2014

Orsi M, Ding W and Palaiokostas M (2014). Direct mixing of atomistic solutes and coarse-grained water. Journal of Chemical Theory and Computation  vol. 10, (10) 4684-4693. 10.1021/ct500065k

Orsi M (2014). Comparative assessment of the ELBA coarse-grained model for water. Molecular Physics  vol. 112, (11) 1566-1576. 10.1080/00268976.2013.844373

2013

Shkurti A, Orsi M, MacIi E, Ficarra E and Acquaviva A (2013). Acceleration of coarse grain molecular dynamics on GPU architectures. Journal of Computational Chemistry  vol. 34, (10) 803-818. 10.1002/jcc.23183

Orsi M and Essex JW (2013). Physical properties of mixed bilayers containing lamellar and nonlamellar lipids: insights from coarse-grain molecular dynamics simulations. Faraday Discussions  vol. 161, 249-272. 10.1039/c2fd20110k

Orsi M (2013). Comparative assessment of the ELBA coarse-grained model for water. Molecular Physics  10.1080/00268976.2013.844373

2012

Shkurti A, Acquaviva A, Ficarra E, Orsi M and Macii E (2012). Characterization of coarse grain molecular dynamic simulation performance ongraphic processing unit architectures. Bioinformatics 2012 - Proceedings of The International Conference On Bioinformatics Models, Methods and Algorithms  339-342.

2011

Orsi M and Essex JW (2011). The ELBA force field for coarse-grain modeling of lipid membranes. Plos One  vol. 6, (12) 10.1371/journal.pone.0028637

Orsi M, Noro MG and Essex JW (2011). Dual-resolution molecular dynamics simulation of antimicrobials in biomembranes. Journal of The Royal Society Interface  vol. 8, (59) 826-841. 10.1098/rsif.2010.0541

2010

Orsi M, Shkurti A, Acquaviva A, Ficarra E, Macii E and Ruggiero M (2010). GPU acceleration of simulation tool for lipid-bilayers. 2010 Ieee International Conference On Bioinformatics and Biomedicine Workshops, Bibmw 2010  849-850. 10.1109/BIBMW.2010.5703940

Deriu MA, Soncini M, Orsi M, Patel M, Essex JW, Montevecchi FM and Redaelli A (2010). Anisotropic elastic network modeling of entire microtubules. Biophysical Journal  vol. 99, (7) 2190-2199. 10.1016/j.bpj.2010.06.070

Orsi M and Essex JW (2010). Permeability of drugs and hormones through a lipid bilayer: Insights from dual-resolution molecular dynamics. Soft Matter  vol. 6, (16) 3797-3808. 10.1039/c0sm00136h

Orsi M, Michel J and Essex JW (2010). Coarse-grain modelling of DMPC and DOPC lipid bilayers. J Phys Condens Matter  vol. 22, (15) 10.1088/0953-8984/22/15/155106

Essex JW, Orsi M, Chellapa G, Sanderson WE and Noro MG (2010). Multiscale Modelling of Membrane Systems. Biophysical Journal  vol. 98, (3) 388A-388A.

2009

Deriu MA, Soncini M, Orsi M, Patel M, Essex JW, Montevecchi FM and Redaelli A (2009). Elastic network normal mode analysis for microtubule mechanics. Proceedings of The Asme Summer Bioengineering Conference 2009, Sbc2009  (PART B) 1107-1108. 10.1115/SBC2009-206618

Orsi M, Sanderson WE and Essex JW (2009). Permeability of small molecules through a lipid bilayer: a multiscale simulation study. J Phys Chem B  vol. 113, (35) 12019-12029. 10.1021/jp903248s

2008

Michel J, Orsi M and Essex JW (2008). Prediction of partition coefficients by multiscale hybrid atomic-level/coarse-grain simulations. Journal of Physical Chemistry B  vol. 112, (3) 657-660. 10.1021/jp076142y

Orsi M, Haubertin DY, Sanderson WE and Essex JW (2008). A quantitative coarse-grain model for lipid bilayers. Journal of Physical Chemistry B  vol. 112, (3) 802-815. 10.1021/jp076139e

2007

Soncini M, Vesentini S, Ruffoni D, Orsi M, Deriu MA and Redaelli A (2007). Mechanical response and conformational changes of alpha-actinin domains during unfolding: a molecular dynamics study. Biomech Model Mechanobiol  vol. 6, (6) 399-407. 10.1007/s10237-006-0060-z

Michel J, Orsi M, Sanderson W and Essex JW (2007). Accurate coarse-grain modeling of biomembranes. Abstracts of Papers of The American Chemical Society  vol. 234,

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