Lista de obras - Marcello Sega - Dominio Público Uruguay

Ab initio structure and thermodynamics of the RPBE-D3 water/vapor interface by neural-network molecular dynamics

scientific article published on 01 October 2020

An atomistic study of a poly(styrene sulfonate)/poly(diallyldimethylammonium) bilayer: the role of surface properties and charge reversal

scientific article published on 11 August 2011

An iterative, fast, linear-scaling method for computing induced charges on arbitrary dielectric boundaries

artículo científico publicado en 2010

Anesthetic molecules embedded in a lipid membrane: a computer simulation study

artículo científico publicado en 2012

Applying to DNA translocation: Effect of dielectric boundaries

Atomistic simulation of PDADMAC/PSS oligoelectrolyte multilayers: overall comparison of tri- and tetra-layer systems

scientific article published on 13 November 2019

Calculation of the intrinsic solvation free energy profile of an ionic penetrant across a liquid-liquid interface with computer simulations

artículo científico publicado en 2013

Capillary interactions between soft capsules protruding through thin fluid films

scientific article published on 29 October 2020

Communication: Kinetic and pairing contributions in the dielectric spectra of electrolyte solutions ⬇️

artículo científico publicado en 2014

Computing the Electrophoretic Mobility of Large Spherical Colloids by Combining Explicit Ion Simulations with the Standard Electrokinetic Model

article

Conformation and dynamics of poly(N-isopropyl acrylamide) trimers in water: a molecular dynamics and metadynamics simulation study.

artículo científico publicado en 2011

Counterion binding in the aqueous solutions of bile acid salts, as studied by computer simulation methods

artículo científico publicado en 2008

Dielectric and terahertz spectroscopy of polarizable and nonpolarizable water models: a comparative study

artículo científico publicado en 2014

Diffusion of water in confined geometry: the case of a multilamellar bilayer

artículo científico publicado en 2005

Dominant folding pathways of a peptide chain from ab initio quantum-mechanical simulations

artículo científico publicado en 2011

Dominant pathways in protein folding.

artículo científico publicado en 2006

Dominant reaction pathways in high-dimensional systems

artículo científico publicado en 2009

Effects of dielectric mismatch and chain flexibility on the translocation barriers of charged macromolecules through solid state nanopores

scholarly article by Stefan Kesselheim et al published 2012 in Soft Matter

Efficient Handling of Gaussian Charge Distributions: An Application to Polarizable Molecular Models

artículo científico publicado en 2014

Electrokinetic droplet transport from electroosmosis to electrophoresis

artículo científico publicado en 2018

Electrophoretic mobility and charge inversion of a colloidal particle studied by single-colloid electrophoresis and molecular dynamics simulations

artículo científico publicado en 2013

Ensemble inequivalence in single-molecule experiments

artículo científico publicado en 2009

Free volume properties of a linear soft polymer: a computer simulation study

artículo científico publicado en 2004

GM1 ganglioside embedded in a hydrated DOPC membrane: a molecular dynamics simulation study.

artículo científico publicado en 2009

Kinetic dielectric decrement revisited: phenomenology of finite ion concentrations ⬇️

artículo científico publicado en 2015

Lateral Pressure Profile and Free Volume Properties in Phospholipid Membranes Containing Anesthetics

artículo científico publicado en 2017

Layer-by-layer and intrinsic analysis of molecular and thermodynamic properties across soft interfaces

scientific article published on 01 September 2015

Long-Range Dispersion Effects on the Water/Vapor Interface Simulated Using the Most Common Models

artículo científico publicado en 2017

Mesoscopic simulations of the counterion-induced electro-osmotic flow: a comparative study

artículo científico publicado en 2009

Microscopic origin of the surface tension anomaly of water

scientific article published on 10 March 2014

Microscopic structure of phospholipid bilayers: comparison between molecular dynamics simulations and wide-angle X-ray spectra

artículo científico publicado en 2007

Molecular aggregates in aqueous solutions of bile acid salts. Molecular dynamics simulation study

scientific article published on 28 July 2007

Morphology of bile salt micelles as studied by computer simulation methods

artículo científico publicado en 2007

Nonzero Ideal Gas Contribution to the Surface Tension of Water.

artículo científico publicado en 2017

On the calculation of puckering free energy surfaces.

artículo científico publicado en 2009

On the collective network of ionic liquid/water mixtures. IV. Kinetic and rotational depolarization

scientific article published on 01 May 2014

PDADMAC/PSS Oligoelectrolyte Multilayers: Internal Structure and Hydration Properties at Early Growth Stages from Atomistic Simulations

artículo científico publicado en 2020

Phase and interface determination in computer simulations of liquid mixtures with high partial miscibility.

artículo científico publicado en 2017

Phase stability of the ice XVII-based CO2 chiral hydrate from molecular dynamics simulations

scientific article published on 01 September 2019

Pressure Profile Calculation with Mesh Ewald Methods

artículo científico publicado en 2016

Properties of water in the interfacial region of a polyelectrolyte bilayer adsorbed onto a substrate studied by computer simulations

artículo científico publicado en 2012

Puckering free energy of pyranoses: A NMR and metadynamics-umbrella sampling investigation

artículo científico publicado en 2010

Pytim: A python package for the interfacial analysis of molecular simulations

article published in 2018

Quantitative protein dynamics from dominant folding pathways

artículo científico publicado en 2007

Regularization of the slip length divergence in water nanoflows by inhomogeneities at the Angstrom scale

Short-range structure of a GM3 ganglioside membrane: comparison between experimental WAXS and computer simulation results

artículo científico publicado en 2007

Single Particle Dynamics at the Intrinsic Surface of Various Apolar, Aprotic Dipolar, and Hydrogen Bonding Liquids As Seen from Computer Simulations

artículo científico publicado en 2017

Surface Affinity of Alkali and Halide Ions in Their Aqueous Solution: Insight from Intrinsic Density Analysis

artículo científico publicado en 2020

The effect of anaesthetics on the properties of a lipid membrane in the biologically relevant phase: a computer simulation study

artículo científico publicado en 2015

The generalized identification of truly interfacial molecules (ITIM) algorithm for nonplanar interfaces

artículo científico publicado en 2013

The impact of tensorial temperature on equilibrium thermodynamics

artículo científico publicado en 2018

The importance of chemical potential in the determination of water slip in nanochannels

artículo científico publicado en 2015

The role of a small-scale cutoff in determining molecular layers at fluid interfaces

artículo científico publicado en 2016

Two-dimensional percolation at the free water surface and its relation with the surface tension anomaly of water

artículo científico publicado en 2014

Lista de obras de Marcello Sega

Ab initio structure and thermodynamics of the RPBE-D3 water/vapor interface by neural-network molecular dynamics

An atomistic study of a poly(styrene sulfonate)/poly(diallyldimethylammonium) bilayer: the role of surface properties and charge reversal

An iterative, fast, linear-scaling method for computing induced charges on arbitrary dielectric boundaries

Anesthetic molecules embedded in a lipid membrane: a computer simulation study

Applying to DNA translocation: Effect of dielectric boundaries

Atomistic simulation of PDADMAC/PSS oligoelectrolyte multilayers: overall comparison of tri- and tetra-layer systems

Calculation of the intrinsic solvation free energy profile of an ionic penetrant across a liquid-liquid interface with computer simulations

Capillary interactions between soft capsules protruding through thin fluid films

Communication: Kinetic and pairing contributions in the dielectric spectra of electrolyte solutions ⬇️

Computing the Electrophoretic Mobility of Large Spherical Colloids by Combining Explicit Ion Simulations with the Standard Electrokinetic Model

Conformation and dynamics of poly(N-isopropyl acrylamide) trimers in water: a molecular dynamics and metadynamics simulation study.

Counterion binding in the aqueous solutions of bile acid salts, as studied by computer simulation methods

Dielectric and terahertz spectroscopy of polarizable and nonpolarizable water models: a comparative study

Diffusion of water in confined geometry: the case of a multilamellar bilayer

Dominant folding pathways of a peptide chain from ab initio quantum-mechanical simulations

Dominant pathways in protein folding.

Dominant reaction pathways in high-dimensional systems

Effects of dielectric mismatch and chain flexibility on the translocation barriers of charged macromolecules through solid state nanopores

Efficient Handling of Gaussian Charge Distributions: An Application to Polarizable Molecular Models

Electrokinetic droplet transport from electroosmosis to electrophoresis

Electrophoretic mobility and charge inversion of a colloidal particle studied by single-colloid electrophoresis and molecular dynamics simulations

Ensemble inequivalence in single-molecule experiments

Free volume properties of a linear soft polymer: a computer simulation study

GM1 ganglioside embedded in a hydrated DOPC membrane: a molecular dynamics simulation study.

Kinetic dielectric decrement revisited: phenomenology of finite ion concentrations ⬇️

Lateral Pressure Profile and Free Volume Properties in Phospholipid Membranes Containing Anesthetics

Layer-by-layer and intrinsic analysis of molecular and thermodynamic properties across soft interfaces

Long-Range Dispersion Effects on the Water/Vapor Interface Simulated Using the Most Common Models

Mesoscopic simulations of the counterion-induced electro-osmotic flow: a comparative study

Microscopic origin of the surface tension anomaly of water

Microscopic structure of phospholipid bilayers: comparison between molecular dynamics simulations and wide-angle X-ray spectra

Molecular aggregates in aqueous solutions of bile acid salts. Molecular dynamics simulation study

Morphology of bile salt micelles as studied by computer simulation methods

Nonzero Ideal Gas Contribution to the Surface Tension of Water.

On the calculation of puckering free energy surfaces.

On the collective network of ionic liquid/water mixtures. IV. Kinetic and rotational depolarization

PDADMAC/PSS Oligoelectrolyte Multilayers: Internal Structure and Hydration Properties at Early Growth Stages from Atomistic Simulations

Phase and interface determination in computer simulations of liquid mixtures with high partial miscibility.

Phase stability of the ice XVII-based CO2 chiral hydrate from molecular dynamics simulations

Pressure Profile Calculation with Mesh Ewald Methods

Properties of water in the interfacial region of a polyelectrolyte bilayer adsorbed onto a substrate studied by computer simulations

Puckering free energy of pyranoses: A NMR and metadynamics-umbrella sampling investigation

Pytim: A python package for the interfacial analysis of molecular simulations

Quantitative protein dynamics from dominant folding pathways

Regularization of the slip length divergence in water nanoflows by inhomogeneities at the Angstrom scale

Short-range structure of a GM3 ganglioside membrane: comparison between experimental WAXS and computer simulation results

Single Particle Dynamics at the Intrinsic Surface of Various Apolar, Aprotic Dipolar, and Hydrogen Bonding Liquids As Seen from Computer Simulations

Surface Affinity of Alkali and Halide Ions in Their Aqueous Solution: Insight from Intrinsic Density Analysis

The effect of anaesthetics on the properties of a lipid membrane in the biologically relevant phase: a computer simulation study

The generalized identification of truly interfacial molecules (ITIM) algorithm for nonplanar interfaces

The impact of tensorial temperature on equilibrium thermodynamics

The importance of chemical potential in the determination of water slip in nanochannels

The role of a small-scale cutoff in determining molecular layers at fluid interfaces

Two-dimensional percolation at the free water surface and its relation with the surface tension anomaly of water