List of works - Zak E. Hughes

A Computational Investigation into the Suitability of Purely Siliceous Zeolites as Reverse Osmosis Membranes

A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

scientific article published on 20 November 2019

Adsorption of DNA Fragments at Aqueous Graphite and Au(111) via Integration of Experiment and Simulation.

scientific article published on 8 September 2017

Aqueous Peptide-TiO2 Interfaces: Isoenergetic Binding via Either Entropically or Enthalpically Driven Mechanisms

scientific article published on 29 June 2016

Binding affinities of amino acid analogues at the charged aqueous titania interface: implications for titania-binding peptides

scientific article

Biomolecular adsorption at aqueous silver interfaces: first-principles calculations, polarizable force-field simulations, and comparisons with gold

scientific article published on 14 October 2013

Biomolecular recognition principles for bionanocombinatorics: an integrated approach to elucidate enthalpic and entropic factors.

scientific article published on 14 October 2013

Computational chemistry for graphene-based energy applications: progress and challenges

scientific article published on April 2015

Description of Potential Energy Surfaces of Molecules Using FFLUX Machine Learning Models

scientific article published on 03 December 2018

Efficient simulations of the aqueous bio-interface of graphitic nanostructures with a polarisable model

scientific article published on 01 May 2014

Elucidating the mechanisms of nanodiamond-promoted structural disruption of crystallised lipid

scientific article published on 21 September 2016

Evidence for electronic gap-driven metal-semiconductor transition in phase-change materials

scientific article

Facet-Specific Adsorption of Tripeptides at Aqueous Au Interfaces: Open Questions in Reconciling Experiment and Simulation.

scientific article published on 30 March 2017

Molecular Scale Modeling of Membrane Water Treatment Processes

Molecular dynamics simulations of the interactions of DMSO with DPPC and DOPC phospholipid membranes.

scientific article

Molecular dynamics simulations of the interactions of DMSO, mono- and polyhydroxylated cryosolvents with a hydrated phospholipid bilayer

scientific article published on 21 May 2013

Molecular dynamics simulations of the interactions of potential foulant molecules and a reverse osmosis membrane

article

Molecular mechanism of the synergistic effects of vitrification solutions on the stability of phospholipid bilayers

scientific article published on June 2014

Non-covalent adsorption of amino acid analogues on noble-metal nanoparticles: influence of edges and vertices.

scientific article published on 15 June 2016

Optical Actuation of Inorganic/Organic Interfaces: Comparing Peptide-Azobenzene Ligand Reconfiguration on Gold and Silver Nanoparticles.

scientific article published on 18 December 2015

Peptide-Directed PdAu Nanoscale Surface Segregation: Toward Controlled Bimetallic Architecture for Catalytic Materials

scientific article published in September 2016

Probing nano-patterned peptide self-organisation at the aqueous graphene interface

scientific article published on 6 December 2017

Sequence-Dependent Structure/Function Relationships of Catalytic Peptide-Enabled Gold Nanoparticles Generated under Ambient Synthetic Conditions.

scientific article

Structural Disruption of an Adenosine-Binding DNA Aptamer on Graphene: Implications for Aptasensor Design

scientific article published on 24 October 2017

Structure of the electrical double layer at aqueous gold and silver interfaces for saline solutions

scientific article published on 04 September 2014

The effects of cryosolvents on DOPC-β-sitosterol bilayers determined from molecular dynamics simulations

scientific article published on 13 March 2013

The role of SP-B1-25 peptides in lung surfactant monolayers exposed to gold nanoparticles

scientific article published on 01 July 2020

List of works by Zak E. Hughes

A Computational Investigation into the Suitability of Purely Siliceous Zeolites as Reverse Osmosis Membranes

A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

Adsorption of DNA Fragments at Aqueous Graphite and Au(111) via Integration of Experiment and Simulation.

Aqueous Peptide-TiO2 Interfaces: Isoenergetic Binding via Either Entropically or Enthalpically Driven Mechanisms

Binding affinities of amino acid analogues at the charged aqueous titania interface: implications for titania-binding peptides

Biomolecular adsorption at aqueous silver interfaces: first-principles calculations, polarizable force-field simulations, and comparisons with gold

Biomolecular recognition principles for bionanocombinatorics: an integrated approach to elucidate enthalpic and entropic factors.

Computational chemistry for graphene-based energy applications: progress and challenges

Description of Potential Energy Surfaces of Molecules Using FFLUX Machine Learning Models

Efficient simulations of the aqueous bio-interface of graphitic nanostructures with a polarisable model

Elucidating the mechanisms of nanodiamond-promoted structural disruption of crystallised lipid

Evidence for electronic gap-driven metal-semiconductor transition in phase-change materials

Facet-Specific Adsorption of Tripeptides at Aqueous Au Interfaces: Open Questions in Reconciling Experiment and Simulation.

Molecular Scale Modeling of Membrane Water Treatment Processes

Molecular dynamics simulations of the interactions of DMSO with DPPC and DOPC phospholipid membranes.

Molecular dynamics simulations of the interactions of DMSO, mono- and polyhydroxylated cryosolvents with a hydrated phospholipid bilayer

Molecular dynamics simulations of the interactions of potential foulant molecules and a reverse osmosis membrane

Molecular mechanism of the synergistic effects of vitrification solutions on the stability of phospholipid bilayers

Non-covalent adsorption of amino acid analogues on noble-metal nanoparticles: influence of edges and vertices.

Optical Actuation of Inorganic/Organic Interfaces: Comparing Peptide-Azobenzene Ligand Reconfiguration on Gold and Silver Nanoparticles.

Peptide-Directed PdAu Nanoscale Surface Segregation: Toward Controlled Bimetallic Architecture for Catalytic Materials

Probing nano-patterned peptide self-organisation at the aqueous graphene interface

Sequence-Dependent Structure/Function Relationships of Catalytic Peptide-Enabled Gold Nanoparticles Generated under Ambient Synthetic Conditions.

Structural Disruption of an Adenosine-Binding DNA Aptamer on Graphene: Implications for Aptasensor Design

Structure of the electrical double layer at aqueous gold and silver interfaces for saline solutions

The effects of cryosolvents on DOPC-β-sitosterol bilayers determined from molecular dynamics simulations

The role of SP-B1-25 peptides in lung surfactant monolayers exposed to gold nanoparticles