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List of works by Mark R. Wilson

A coarse-grained model for polyethylene glycol in bulk water and at a water/air interface

scientific article published on 01 October 2013

A coarse-grained simulation study of mesophase formation in a series of rod-coil multiblock copolymers

scientific article published on 10 February 2009

Allostery without conformation change: modelling protein dynamics at multiple scales

scientific article published on 10 September 2013

Antimicrobial action of the cationic peptide, chrysophsin-3: a coarse-grained molecular dynamics study.

scientific article

Assessing the transferability of common top-down and bottom-up coarse-grained molecular models for molecular mixtures

scientific article published on 01 January 2019

Calculation of flexoelectric coefficients for a nematic liquid crystal by atomistic simulation

scientific article published on 01 November 2004

Calculations of helical twisting powers from intermolecular torques

scientific article published on 01 May 2004

Correction: Predicting oligomer/polymer compatibility and the impact on nanoscale segregation in thin films

scientific article published on 01 July 2018

Elucidation of structure and dynamics in solid octafluoronaphthalene from combined NMR, diffraction, and molecular dynamics studies.

scientific article published in April 2010

Formation of complex self-assembled aggregates in non-ionic chromonics: dimer and trimer columns, layer structures and spontaneous chirality.

scientific article

Free-energy relationships for the interactions of tryptophan with phosphocholines

scientific article

Global low-frequency motions in protein allostery: CAP as a model system

scientific article published on 4 February 2015

Missing Link between Helical Nano- and Microfilaments in B4 Phase Bent-Core Liquid Crystals, and Deciphering which Chiral Center Controls the Filament Handedness

scientific article published on 29 December 2019

Modulation of Global Low-Frequency Motions Underlies Allosteric Regulation: Demonstration in CRP/FNR Family Transcription Factors

scientific article

Molecular dynamics simulations of amphiphilic graft copolymer molecules at a water/air interface

scientific article published in November 2004

Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites.

scientific article published on 8 May 2017

Molecular order in a chromonic liquid crystal: a molecular simulation study of the anionic azo dye sunset yellow

scientific article published on 01 June 2010

Molecular orientational and dipolar correlation in the liquid crystal mixture E7: a molecular dynamics simulation study at a fully atomistic level

scientific article published on 25 April 2007

Molecular simulation of liquid crystals: progress towards a better understanding of bulk structure and the prediction of material properties.

scientific article published on 27 June 2007

Optimization of the GAFF force field to describe liquid crystal molecules: the path to a dramatic improvement in transition temperature predictions

scientific article published on 7 September 2015

Photoelectron spectroscopy of para-benzoquinone cluster anions

scientific article published on 01 November 2019

Predicting oligomer/polymer compatibility and the impact on nanoscale segregation in thin films.

scientific article published on 26 April 2017

Prediction of EPR spectra of liquid crystals with doped spin probes from fully atomistic molecular dynamics simulations: exploring molecular order and dynamics at the phase transition

scientific article published on 8 September 2010

Self-assembly and mesophase formation in a non-ionic chromonic liquid crystal system: insights from dissipative particle dynamics simulations

scientific article published on 01 November 2014

Self-assembly and mesophase formation in a non-ionic chromonic liquid crystal: insights from bottom-up and top-down coarse-grained simulation models

scientific article published on 21 September 2020

Simulation insights into the role of antiparallel molecular association in the formation of smectic A phases.

scientific article

Structural properties of carboxylic acid dimers confined within the urea tunnel structure: an MD simulation study

scientific article published on 10 March 2011

The Role of Protein-Ligand Contacts in Allosteric Regulation of the Escherichia coli Catabolite Activator Protein

scientific article

Thermodynamics of the self-assembly of non-ionic chromonic molecules using atomistic simulations. The case of TP6EO2M in aqueous solution.

scientific article published on 4 December 2014

Toward Large Scale Parallelization for Molecular Dynamics of Small Chemical Systems: A Combined Parallel Tempering and Domain Decomposition Approach

scientific article published on 01 October 2008

Validating an optimized GAFF force field for liquid crystals: TNI predictions for bent-core mesogens and the first atomistic predictions of a dark conglomerate phase.

scientific article published on 20 December 2017

Well-tempered metadynamics as a tool for characterizing multi-component, crystalline molecular machines.

scientific article published in October 2013

ΔΔPT: a comprehensive toolbox for the analysis of protein motion

scientific article

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