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Marcello Sega
Marcello Sega
University College London, Department of Chemical Engineering
Bestätigte E-Mail-Adresse bei ucl.ac.uk - Startseite
Titel
Zitiert von
Zitiert von
Jahr
Dominant pathways in protein folding
P Faccioli, M Sega, F Pederiva, H Orland
Physical review letters 97 (10), 108101, 2006
1712006
Molecular aggregates in aqueous solutions of bile acid salts. Molecular dynamics simulation study
LB Pártay, P Jedlovszky, M Sega
The Journal of Physical Chemistry B 111 (33), 9886-9896, 2007
1262007
An iterative, fast, linear-scaling method for computing induced charges on arbitrary dielectric boundaries
S Tyagi, M Süzen, M Sega, M Barbosa, SS Kantorovich, C Holm
The Journal of chemical physics 132 (15), 154112, 2010
902010
Morphology of bile salt micelles as studied by computer simulation methods
LB Pártay, M Sega, P Jedlovszky
Langmuir 23 (24), 12322-12328, 2007
872007
Quantitative protein dynamics from dominant folding pathways
M Sega, P Faccioli, F Pederiva, G Garberoglio, H Orland
Physical review letters 99 (11), 118102, 2007
862007
The generalized identification of truly interfacial molecules (ITIM) algorithm for nonplanar interfaces
M Sega, SS Kantorovich, P Jedlovszky, M Jorge
The Journal of chemical physics 138 (4), 044110, 2013
742013
Electrophoretic mobility and charge inversion of a colloidal particle studied by single-colloid electrophoresis and molecular dynamics simulations
I Semenov, S Raafatnia, M Sega, V Lobaskin, C Holm, F Kremer
Physical Review E 87 (2), 022302, 2013
712013
Puckering free energy of pyranoses: A NMR and metadynamics-umbrella sampling investigation
E Autieri, M Sega, F Pederiva, G Guella
The Journal of Chemical Physics 133 (9), 09B604, 2010
522010
Dielectric and terahertz spectroscopy of polarizable and nonpolarizable water models: A comparative study
M Sega, C Schroder
The Journal of Physical Chemistry A 119 (9), 1539-1547, 2015
502015
Mesoscopic simulations of the counterion-induced electro-osmotic flow: A comparative study
J Smiatek, M Sega, C Holm, UD Schiller, F Schmid
The Journal of chemical physics 130 (24), 244702, 2009
502009
Dominant reaction pathways in high-dimensional systems
E Autieri, P Faccioli, M Sega, F Pederiva, H Orland
The Journal of chemical physics 130 (6), 064106, 2009
462009
Diffusion of water in confined geometry: The case of a multilamellar bilayer
M Sega, R Vallauri, S Melchionna
Physical Review E 72 (4), 041201, 2005
462005
Mesoscale structures at complex fluid–fluid interfaces: a novel lattice Boltzmann/molecular dynamics coupling
M Sega, M Sbragaglia, SS Kantorovich, AO Ivanov
Soft Matter 9 (42), 10092-10107, 2013
442013
Pytim: A python package for the interfacial analysis of molecular simulations
M Sega, G Hantal, B Fábián, P Jedlovszky
Journal of computational chemistry 39 (25), 2118-2125, 2018
422018
Layer-by-layer and intrinsic analysis of molecular and thermodynamic properties across soft interfaces
M Sega, B Fábián, P Jedlovszky
The Journal of Chemical Physics 143 (11), 114709, 2015
422015
How is the surface tension of various liquids distributed along the interface normal?
M Sega, B Fábián, G Horvai, P Jedlovszky
The Journal of Physical Chemistry C 120 (48), 27468-27477, 2016
382016
The effect of anaesthetics on the properties of a lipid membrane in the biologically relevant phase: a computer simulation study
B Fábián, M Darvas, S Picaud, M Sega, P Jedlovszky
Physical Chemistry Chemical Physics 17 (22), 14750-14760, 2015
372015
Kinetic dielectric decrement revisited: phenomenology of finite ion concentrations
M Sega, S Kantorovich, A Arnold
Physical Chemistry Chemical Physics 17 (1), 130-133, 2015
362015
Conformation and Dynamics of Poly(N-isopropyl acrylamide) Trimers in Water: A Molecular Dynamics and Metadynamics Simulation Study
E Autieri, E Chiessi, A Lonardi, G Paradossi, M Sega
The Journal of Physical Chemistry B 115 (19), 5827-5839, 2011
362011
Efficient handling of Gaussian charge distributions: An application to polarizable molecular models
PT Kiss, M Sega, A Baranyai
Journal of chemical theory and computation 10 (12), 5513-5519, 2014
352014
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