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Publications

Publications

2021
[121] Gary Yu, Martin Walker and Mark R. Wilson. Atomistic simulation studies of ionic cyanine dyes: self-assembly and aggregate formation in aqueous solution. PCCP, 2021, accepted for publication, Mar. 2021.
The article may be found at this link.
The article may be found at the Durham Research Online Open Access Link.

[120] Elena Patyukova, Erte Xi and Mark R. Wilson Phase behavior of correlated random copolymers Macromolecules, accepted for publication, Feb. 2021.
The article may be found at this link.
The article may be found at the Durham Research Online Open Access Link.

2020[119] Thomas D Potter, Martin Walker, Mark R Wilson,
Self-assembly and mesophase formation in a non-ionic chromonic liquid crystal: insights from bottom-up and top-down coarse-grained simulation models
Soft Matter, 2020, 16(41), 9488-9498.
The article may be found at this link.
The article may be found at the Durham Research Online Open Access Link.

[118] Oligomer/polymer blend phase diagram and surface concentration profiles for squalane/polybutadiene: experimental measurements and predictions from SAFT-g Mie and molecular dynamics simulations.
Jos Tasche, Elise F. D. Sabattie, Richard L. Thompson, Mario Campana, Mark R. Wilson.
Macromolecules 2020, 53, 7, 2299-2309. DOI: 10.1021/acs.macromol.9b02155
The article may be found at this link.
The article may be found at the Durham Research Online Open Access Link.

[117] Sasan Shadpour, Ahlam Nemati, Miroslaw Salamonczyk, Marianne E. Prevot, Jiao Liu, Nicola J. Boyd, Mark R. Wilson, Chenhui Zhu, Elda Hegmann, Antal I. Jakli, Torsten Hegmann.
Missing Link between Helical Nano- and Microfilaments in B4 Phase Bent-Core Liquid Crystals, and Deciphering which Chiral Center Controls the Filament Handedness
Small, 2020, 16(4), 1905591
DOI: 10.1002/smll.201905591
The article may be found at this link.
The article may be found at the Durham Research Online Open Access Link.

2019

[116] Golda Mensa-Bonsu, Mark R. Wilson, David J. Tozer, and Jan R. R. Verlet.
Photoelectron spectroscopy of para-benzoquinone cluster anions.
J. Chem. Phys., 2019, 151, 204302.
DOI: 10.1063/1.5132391
The article may be found at this link.
The article may be found at the Durham Research Online Open Access Link.

[115] Shadpour, Sasan; Nemati, Ahlam; Boyd, Nicola Jane; Li, Lin; Prévôt, Marianne Estelle; Wakerlin, Samantha L.; Vanegas, Julie P.; Salamonczyk, Miroslaw; Hegmann, Elda; Zhu, Chenhui; Wilson, Mark R.; Jákli, Antal I.; Hegmann, Torsten.
Hierarchical self-assembly in bent-core liquid crystals – the B4 phase with heliconical-layered nanocylinder morphology.
Mater. Horiz., 2019, 6, 959-968.
DOI: 10.1039/c9mh00089e
The article may be found at this link.

The article may be found at the Durham Research Online Open Access Link.

[114] Thomas D. Potter, Jos Tasche, Mark R. Wilson
Assessing the transferability of common top-down and bottom-up coarse-grained molecular models for molecular mixtures.
Phys. Chem. Chem. Phys., 2019, 21, 1912-1927.
DOI: 10.1039/C8CP05889J
The article may be found at this link.
The article may be found at the Durham Research Online Open Access Link.

2018

[113] Romnik Thind, Martin Walker, Mark R. Wilson
Molecular simulation studies of cyanine-based chromonic mesogens: spontaneous symmetry breaking to form chiral aggregates and the formation of a novel lamellar structure
Adv. Theory Simul. 2018, 1800088 (1-8)
DOI: 10.1002/adts.201800088
The article may be found at this link.
The article may be found at the Durham Research Online Open Access Link.

[112] Juho S. Lintuvuori, Gary Yu, Martin Walker, Mark R. Wilson
Emergent chirality in achiral liquid crystals: insights from molecular simulation models of the behaviour of bent-core mesogens
Liquid Crystals, 2018, 45:13-15, 1996-2009,
DOI: 10.1080/02678292.2018.1492037
The article may be found at this link.
The article may be found at the Durham Research Online Open Access Link.

[111] Andrea Catte, Gaye F. White, Mark R. Wilson, Vasily S. Oganesyan.
Direct prediction of EPR spectra from lipid bilayers – a route to understanding structure and dynamics in biological membranes.
ChemPhysChem, 2018 Epub ahead of print.
DOI: 10.1002/cphc.201800386
The article may be found at this link.
The article may be found at the Durham Research Online Open Access Link.

[110] Andrea Catte, Mark R. Wilson, Martin Walker and Vasily S. Oganesyan
Antimicrobial action of the cationic peptide, Chrysophsin-3: A coarse – grained molecular dynamics study.
Soft Matter, 2018, 14, 2796-2807.
DOI: 10.1039/c7sm02152f
The article may be found at this link.
The article may be found at the Durham Research Online Open Access Link.

[109] Nicola Jane Boyd and Mark R. Wilson.
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.
Physical Chemistry Chemical Physics, 2018, 20, 1485.
DOI: 10.1039/C7CP07496D
The article may be found at this link.
The article may be found at the Durham Research Online Open Access Link.

[108] Byeong-Cheon Kim, Martin Walker, Seong-Yong Jo, Mark R. Wilson, Hideo Takezoe and Suk-Won Choi.
Effect of terminal chain length on the helical twisting power in achiral bent-core molecules doped in a cholesteric liquid crystal.
RSC Adv., 2018, 8, 1292-1295.
DOI: 10.1039/c7ra11589j
The article may be found at this link.
The article may be found at the Durham Research Online Open Access Link.

2017

[107] Thomas D. Potter, Jos Tasche, Elin L. Barrett, Martin Walker & Mark R. Wilson.
Development of new coarse-grained models for chromonic liquid crystals: insights from top-down approaches
Liquid Crystals, 2017, 12-13, 1979-1989.
DOI: 10.1080/02678292.2017.1342005
The article may be found at the Gold Open Access URL link.
The article may be found at the Durham Research Online Open Access Link.

[106] Elise F. D. Sabattie, Jos Tasche, Mark R. Wilson, Maximilian W. A. Skoda, Arwel Hughes, Torsten Lindner, and Richard L. Thompson.
Predicting oligomer/polymer compatibility and the impact on nanoscale segregation in thin films.
Soft Matter, 2017, 13, 3580.
DOI: 10.1039/c7sm00048k
The article may be found at the URL link.
The article may be found at the Durham Research Online Open Access Link.

[105] Songül Güryel, Martin Walker, Paul Geerlings, Frank de Proft, Mark R. Wilson.
Molecular Dynamics Simulations of the Structure and the Morphology of Graphene/Polymer Nanocomposites.
Phys. Chem. Chem. Phys., 2017, 19, 12959-12969.
DOI:10.1039/c7cp01552f
The article may be found at the URL link.
The article may be found at the Durham Research Online Open Access Link.

[104] Seong-Yong Jo, Byeong-Cheon Kim, Sung-Wook Jeon, Jae-Hyun Bae, Martin Walker, Mark R. Wilson, Suk-Won Choi and Hideo Takezoe
Enhancement of the helical twisting power with increasing the terminal chain length of nonchiral bent-core molecules doped in a chiral nematic liquid crystal
RSC Adv., 2017, 7, 1932-1935
DOI:10.1039/c6ra27158h
The article may be found at the Gold Open Access URL link.
The article may be found at the Durham Research Online Open Access Link.

2016

[103] Martin Walker, Mark R. Wilson.
Simulation insights into the role of antiparallel molecular association in the formation of smectic A phases
Soft Matter (2016), 12, 8876 – 8883
DOI:10.1039/C6SM01920J
The article may be found at the URL link.
The article may be found at the Durham Research Online Open Access Link.

[102] Martin Walker, Mark R. Wilson.
Formation of complex self-assembled aggregates in non-ionic chromonics: dimer and trimer columns, layer structures and spontaneous chirality
Soft Matter (2016), 12, 8588-8594
DOI: 10.1039/C6SM01669C
The article may be found at the URL link.
The article may be found at the Durham Research Online Open Access Link.

[101] Matteo T. Degiacomi, Valentina Erastova, Mark R. Wilson.
Easy creation of polymeric systems for molecular dynamics with Assemble!
Computer Physics Communications (2016), 202, 204-309.
DOI:10.1039/C5CP03702F
The article may be found at the URL link.
The article may be found at the Durham Research Online Open Access Link.

2015

[100] Nicola Jane Boyd and Mark R. Wilson. “Optimization of the GAFF force field to describe liquid crystal molecules: the path to a dramatic improvement in transition temperature predictions.” Physical Chemistry Chemical Physics 17, no. 38 (2015): 24851-24865.
DOI:10.1039/C5CP03702F
The article may be found at the URL link.
The article may be found at the Durham Research Online Open Access Link.


[99] Martin Walker and M. R. Wilson. “A simple model for chromonic aggregation.” Molecular crystals and liquid crystals 612 (1). pp. 117-125 (2015).
DOI:10.1080/15421406.2015.1030580
The article may be found at the URL link.
The article may be found at the Durham Research Online Open Access Link.
50 free electronic reprints are available for this article here.


[98] Philip D. Townsend, Thomas L. Rodgers, Ehmke Pohl, Mark R. Wilson, Tom CB McLeish, and Martin J. Cann. “Global low-frequency motions in protein allostery: CAP as a model system.” Biophysical reviews 7, no. 2 (2015): 175-182.
DOI:10.1007/s12551-015-0163-9
The article may be found at the URL link.
The article may be found at the Durham Research Online Open Access Link.

[97] Philip D. Townsend, Thomas L. Rodgers, Laura C. Glover, Heidi J. Korhonen, Shane A. Richards, Lucy J. Colwell, Ehmke Pohl, Mark R. Wilson, David R. W. Hodgson, Tom C. B. McLeish, and Martin J. Cann. “The Role of Protein-Ligand Contacts in Allosteric Regulation of the Escherichia coli Catabolite Activator Protein.” Journal of Biological Chemistry 290, no. 36 (2015): 22225-22235.
DOI:10.1074/jbc.M115.669267
The article may be found at the URL link.
The article may be found at the Durham Research Online Open Access Link.

[96] Anna Akinshina, Martin Walker, Mark R. Wilson, Gordon JT Tiddy, Andrew J. Masters, and Paola Carbone. “Thermodynamics of the self-assembly of non-ionic chromonic molecules using atomistic simulations. The case of TP6EO2M in aqueous solution.” Soft matter 11, no. 4 (2015): 680-691.
DOI:10.1039/C4SM02275K
The article may be found at the URL link.
The article may be found at the Durham Research Online Open Access Link.

2014[95] Martin Walker, Andrew J. Masters, and Mark R. Wilson. “Self-assembly and mesophase formation in a non-ionic chromonic liquid crystal system: insights from dissipative particle dynamics simulations.” Physical Chemistry Chemical Physics 16.42 (2014): 23074-23081.
DOI: 10.1039/C4CP03092C
The article may be found at the URL link.
The article may be found at the Durham Research Online Open Access Link.

2013

[94] Well-Tempered Metadynamics as a Tool for Characterizing Multi-Component, Crystalline Molecular Machines. Ilott A. J., Palucha S., Hodgkinson P., Wilson M. R., J. Phys. Chem. B, 2013, 117 (40), pp 12286¿12295 DOI: 10.1021/jp4045995
The article may be found at the URL link.

[93] A coarse-grained model for polyethylene glycol in bulk water and at a water/air interface. Prasitnok K., and Wilson M. R., Phys. Chem. Chem. Phys., 2013,15, 17093-17104
DOI: 10.1039/C3CP52958D The article may be found at the URL link.

[92] Modulation of Global Low-Frequency Motions Underlies Allosteric Regulation: Demonstration in CRP/FNR Family Transcription Factors. Rodgers T. L., Townsend P. D., Burnell D., Jones M. L., Richards S. A., McLeish T. C. B., Pohl E., Wilson M. R., Cann M. J.,
PLoS Biol, 2013, 11(9): e1001651.
DOI:10.1371/journal.pbio.1001651 The article may be found at the URL link.

[91] Allostery without conformation change: modelling protein dynamics at multiple scales. McLeish T. C. B., Rodgers T. L., Wilson M. R., Phys. Biol., 2013, 10, 056004,
DOI:10.1088/1478-3975/10/5/056004 The article may be found at the URL link.

[90] Delta Delta PT: a comprehensive toolbox for the analysis of protein motion. Rodgers T. L., Burnell D., Townsend P. D., Pohl E., Cann M. J., Wilson M. R., McLeish T. C. B.,
BMC Bioinformatics, 2013, 14, 183.
DOI: 10.1186/1471-2105-14-183 The article may be found at the URL link.

2012

[89] Molecular dynamics and EPR spectroscopic studies of 8CB liquid crystal Chami F., Wilson M. R., Oganesyan V. S., Soft Matter, 2012, 8, 6823-6833.
DOI: 10.1039/c2sm25429h The article may be found at the URL link.

[88] Molecular dynamics simulation studies of platelets with square cross-sectional area: formation of a stable cubatic phase Wilson M. R., Duncan P. D., Dennison M., Masters A. J., Soft Matter, 2012, 8, 3348-3356
DOI: 10.1039/c2sm06962h The article may be found at the URL link.

2011

[87] Phase diagram of the uniaxial and biaxial soft-core Gay-Berne model.
Berardi, R.; Lintuvuori, J. S.; Wilson, M. R.; Zannoni, C., J. Chem. Phys., 2011, 135, 134119. DOI: 10.1063/1.3646310.
The article may be found at the URL link.

[86] The Uncatalyzed Direct Amide Formation Reaction – Mechanism Studies and the Key Role of Carboxylic Acid H-Bonding.
Charville H.; Jackson D. A.; Hodges G.; Whiting A., Wilson M. R., Euro. J. Org. Chem., 2011, 30, 5981-5990 DOI: 10.1002/ejoc.201100714.
The article may be found at the URL link.

[85] Thermodynamic stability of the cubatic phase of hard cut spheres evaluated by expanded ensemble simulations
Duncan P. D., Masters A. J., Wilson M. R., Physical Rev. E, 2011, 84, 011702. DOI: 10.1103/PhysRevE.84.011702
The article may be found at the URL link.

[84] Structural Properties of Carboxylic Acid Dimers Confined within the Urea Tunnel Structure: An MD Simulation Study
llott A.J, Palucha S., Batsanov A. S., Harris K. D. M., Hodgkinson P., Wilson M. R.;
J. Phys. Chem. B, 2011, 115 (12), pp 2791–2800
The article may be found at the URL link.

2010

[83] Themed issue: modelling of materials (editorial).
Gale, J. D. and Wilson, M. R.,
J. Mat. Chem., 2010, 10, 10299-10300, DOI: 10.1039/c0jm90095h
The article may be found at the URL link

[82] 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
Kuprusevicius E., Edge R., Gopee H., Cammidge A. N., McInnes E. J. L., Wilson M. R., Oganesyan V. S.,
Chem. Eur. J., 16, 11558-11562, (2010).
The article may be found at the URL link.

[81] Simulation of bulk phases formed by polyphilic liquid crystal dendrimers
Ilnytskyi, J. M., Lintuvuori, J. S., Wilson, M. R., Cond. Mat. Phys., 13, 33001 (2010).
The article may be found at the URL link.

[80] Statistical temperature molecular dynamics simulations applied to phase transitions in liquid crystalline systems
Juho S. Lintuvuori and Mark R. Wilson J. Chem. Phys. 132, 224902 (2010); doi:10.1063/1.3429620
 The article may be found at the URL link.

[79] Molecular Order in a Chromonic Liquid Crystal: A Molecular Simulation Study of the Anionic Azo Dye Sunset Yellow.
Fatima Chami and Mark R. Wilson*, J. Am. Chem. Soc., 2010, 132 (22), pp 7794-7802. DOI: 10.1021/ja102468g
The article may be found at the URL link along with supporting information.

[78] Elucidation of Structure and Dynamics in Solid Octafluoronaphthalene from Combined NMR, Diffraction, And Molecular Dynamics Studies.
Andrew J. Ilott, Sebastian Palucha, Andrei S. Batsanov, Mark R. Wilson* and Paul Hodgkinson*, J. Am. Chem. Soc., 2010, 132 (14), 5179-5185. DOI: 10.1021/ja910526z
The article may be found at the URL link along with supporting information.

2009

[77] Themed issue: modelling of soft matter (editorial). Wilson, M. R. Soft Matter, 2009, 5, 4355 – 4356, DOI: 10.1039/b920305m
The article may be found at the URL link

[76] A soft-core Gay-Berne model for the simulation of liquid crystals by Hamiltonian replica exchange. Berardi, R., Zannoni, C., Lintuvuori, J. S., Wilson, M. R. J. Chem. Phys. 131, 174107 (2009); DOI:10.1063/1.3254019
The article may be found at the URL link
A reprint of this article is available here.
Copyright 2009 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

[75] Free-energy relationships for the interactions of tryptophan with phosphocholines. Blaser, G., Sanderson, J. M. and Wilson, M. R., Org. Biomol. Chem., 2009, 7, 5119 DOI: 10.1039/b913919b
 The article may be found at the URL link

[74] Theory and computer simulation for the cubatic phase of cut spheres Duncan, P. D., Dennison, M., Masters, A. J., Wilson, M. R., Phys. Rev. E., 2009, 79, 031702.
The article may be found at the URL link

[73] A coarse-grained simulation study of mesophase formation in a series of rod-coil multiblock copolymers. Lintuvuori, J. S., Wilson M. R., Phys. Chem. Chem. Phys., 2009, 11, 2116 – 2125. DOI:10.1039/b818616b.
The article may be found at the URL link

[72] Simulation of EPR spectra directly from molecular dynamics trajectories of a liquid crystal with doped paramagnetic spin probe. Oganesyan, V. S., Kuprusevicius, E., Gopee, H., Cammidge, A. N., Wilson, M. R., Phys. Rev. Lett., 2009, 102, 013005(1)-013005(4). DOI: 10.1103/PhysRevLett.102.013005
The article may be found at the URL link

[71] Computer simulations and theory of polymer tethered nanorods: the role of flexible chains in influencing mesophase stability. Wilson, M. R., Thomas A., Dennison, M., Masters, A. J., Soft Matter, 2009, 5, 363 – 368. DOI: 10.1039/b812902a.
The article may be found at the URL link

2008

[70] Molecular dynamics simulations of branched polymeric liquid crystals. Ilnytskyi, J., Neher, D., Saphiannikova, M., Wilson, M. R., Stimson, L.. Molec. Cryst. Liq. Cryst, 2008, 496, 186-201. DOI: 10.1080/15421400802451675
The article may be found at the URL link

[69] Towards large scale parallelization for molecular dynamics of small chemical systems: a combined parallel tempering and domain decomposition approach. Slim, H. and Wilson, M. R., J. Chem. Theory Comput., 2008, 4(10), 1570-1575. DOI: 10.1021/ct800255r
The article may be found at the URL link

[68] A new anisotropic soft-core model for the simulation of liquid crystal mesophases. Lintuvuori, J. S., Wilson M. R., J. Chem. Phys., 2008, 128, 044906. DOI: 10.1063/1.2825292.
The article may be found at the URL link

[67] An investigation of soft-core potentials for the simulation of mesogenic molecules and molecules composed of rigid and flexible segments. Hughes, Z. E., Stimson, L. M., Slim, H., Lintuvuori, J.S., Ilnytskyi, J. M. and Wilson M. R., Comp. Phys. Comm., 2008, 178, 724-731. DOI:10.1016/j.cpc.2008.01.047
The article may be found at the URL link
Preprint available here

[66] Computer simulations of soft self-organising molecular materials, AIP Conf Proc., 2008, 979, 166-177. Recent developments in physical chemistry: third Mexican meeting on mathematical and experimental physics. DOI:10.1063/1.2901840
The article may be found at the URL link
Preprint available here

2007

[65] Molecular orientational and dipolar correlation in the liquid crystal mixture E7: a molecular dynamics simulation study at a fully atomistic level, Pelaez J. and Wilson M.,  Phys. Chem. Chem. Phys., 2007, 9, 2968.The article may be found at the URL link.
Reprint available here Copyright the Owner Societies 2007. The reprint of this article may be downloaded only for personal use only.

[64] Molecular simulation of liquid crystals: progress towards a better understanding of bulk structure and the prediction of material properties, Wilson M. R., Chem. Soc. Rev., 2007, 36, 1881-1888. DOI: 10.1039/b612799c Copyright the Royal Society of Chemistry 2007. The reprint of this article may be downloaded only for personal use only
The article may be found at the URL journal link.

Reprint available here Copyright the Royal Society of Chemistry 2007. The reprint of this article may be downloaded only for personal use only.

2006

[63] Atomistic Simulations of a Thermotropic Biaxial Liquid Crystal.
Pelaez J. and Wilson M. R., Physical Review Letters, 2006, 97, 267801.
The article may be found at the URL link.
Reprint available here Copyright 2006 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

[62] The influence of lateral and terminal substitution on the structure of a liquid crystal dendrimer in nematic solution: A computer simulation study.
Wilson M. R., Stimson L. M., Ilnytskyi J. M., Liquid Crystals, 2006, 33, 1167 – 1175.
The article may be found at the URL link.
A preprint of this article is available here.

2005

[61] Coarse-grained simulation studies of a liquid crystal dendrimer:
towards computational predictions of nanoscale structure through microphase separation. Hughes Z. E., Wilson M. R. and Stimson L. M., Soft Matter, 2005, 1(6), 436. DOI:10.1039/b300001a
The article may be found at the URL link.
A reprint of this article is available here. Copyright the Royal Society of Chemistry 2005. The reprint of this article may be downloaded only for personal use only
[60] Progress in computer simulations of liquid crystals. Wilson M. R., Int. Rev. Phys. Chem., 2005, 24, 421-455 The article may be found at the URL link.
A preprint of this article is available here
50 free electronic reprints are available for this article here.

[59] Molecular dynamics simulations of side chain liquid crystal polymer molecules in isotropic and liquid-crystalline melts.  Lorna M. Stimson and Mark R. Wilson, J. Chem. Phys. 123, 034908 (2005)  
doi:10.1063/1.1948376
The article may be found at the URL link.
A reprint of this article is available here. Copyright 2005 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
[58] Induced and spontaneous deracemization in bent-core liquid crystal phases and in other phases doped with bent-core molecules. Earl D. J., Osipov M. A., Takezoe H., Takanishi Y. and Wilson M. R., Phys. Rev. E, 2005, 71, 021706. doi:10.1103/PhysRevE.71.021706
The article may be found at the URL link.
A reprint of this article is available here. Copyright 2005 The American Physical Society. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Physical Society.

[57] Developing a force field for simulation of poly(ethylene oxide) based upon ab initio calculations of 1,2-dimethoxyethane. Anderson P. M. and Wilson M. R., Molec. Phys, 2005, 103, 89-97. DOI: 10.1080/00268970412331293811
The article may be found at the URL link.
A reprint of this article is available here.

2004

[56] Molecular Dynamics Simulations of Amphiphilic Graft Copolymer Molecules at a Water/Air Interface. Anderson P. M. and Wilson M. R., J. Chem. Phys., 2004, 121, 8503-8510.
DOI: 10.1063/1.1796251

This article has also been highlighted in the 1st November 2004 issue of the “Virtual Journal of Biological Physics Research” in the membrane biophysics section; which can be accessed from this link,

[55] Calculation of Flexoelectric Coefficients for a Nematic Liquid Crystal by Atomistic Simulation. Cheung D. L., Clark S. J. and Wilson M. R., J. Chem. Phys., 2004, 121, 9131-9139.
DOI: 10.1063/1.1802231
This article has also been highlighted in the 1st November 2004 issue of the “Virtual Journal of Biological Physics Research”; which can be accessed from this link.

[54] Calculations of helical twisting powers from intermolecular torques. Earl D. J. and Wilson M. R., J. Chem. Phys., 2004, 120, 9679-9683. 
doi:10.1063/1.1718122
Copyright 2005 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The article may be found at the URL link.

[53] Parallel computer simulation techniques for the study of macromolecules  Wilson M. R., Ilnytskyi J. M., in Computer Simulations of liquid crystals and polymers, eds Pasini P., Zannoni C. and Zŭmer S., (Kluwer 2004), 335-356. A preprint of this article can be accessed via this link.

[52] Computer simulations of liquid crystal polymers and dendrimers  Wilson M. R., Ilnytskyi J. M., Stimson L. M., Hughes Z. E. in Computer Simulations of liquid crystals and polymers, eds Pasini P., Zannoni C. and Zŭmer S., (Kluwer 2004), 57-78. A preprint of this article can be accessed via this link.

2003

[51] Earl D. J., M., Wilson M. R. Predictions of molecular chirality and helical twisting powers: A theoretical study  J. Chem. Phys., 2003, 119, 10280-10288.
doi:10.1063/1.1617980
Copyright 2005 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
 The article may be found at the URL link.

[50] Wilson M. R., Ilnytskyi J. M., Stimson L. M., Computer simulations of a liquid crystalline dendrimer in liquid crystalline solvents.J. Chem. Phys., 2003, 119, 3509-3515.
doi:10.1063/1.1588292
Copyright 2005 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
 The article may be found at the URL link.

[49] Neal M. P., Solymosi M., Wilson M. R., Earl D. J. Helical twisting power and scaled chiral indices.  J. Chem. Phys., 2003, 119, 3567-3573.
doi:10.1063/1.1590307
Copyright 2005 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
 The article may be found at the URL link.

[48] Wilson M. R., Miller A. F., Cook M. J., Richards R. W.. Monte Carlo simulations of an amphiphilic polymer at a hydrophobic/hydrophilic interface. Molec. Phys., 2003, 101, 1131-1138.
DOI: 10.1080/0026897031000068569

2002

[47] Cuetos A., Ilnytskyi J. M., Wilson M. R.. Rotational viscosities of Gay-Berne mesogens. Molec. Phys., 2002, 100, 3839-3845.
DOI:10.1080/0026897021000028410

[46] Solymosi M., Low R. J., Grayson M., Neal M. P., Wilson M. R., Earl D. J. Scaled chiral indices for ferroelectric liquid crystals. Ferroelectrics, 2002, 277, 483-490.

[45] Cheung D. L., Clark S. J, Wilson M. R.. Calculation of the rotational viscosity of a nematic liquid crystal Chem. Phys. Lett., 2002, 356, 140-146.

[44] Cheung D. L., Clark S. J., Wilson M. R.. Parametrization and validation of a force field for liquid-crystal forming molecules. Phys. Rev. E, 2002, 65, art. no. 051709, 1-10. doi:10.1103/PhysRevE.65.051709
Copyright 2002 The American Physical Society. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Physical Society.
 The article may be found at the URL link.

[43] Ilnytskyi J. M., Wilson M. R.. A domain decomposition molecular dynamics program for the simulation of flexible molecules of spherically-symmetrical and nonspherical sites. II. Extension to NVT and NPT ensembles. Comput. Phys. Comm., 2002, 148, 43-58. doi:10.1016/S0010-4655(02)00467-8
 

2001

[42] Wilson M. R., Earl D. J. Calculating the helical twisting power of chiral dopants. J. Mat. Chem., 2001, 11, 2672-2677. DOI: 10.1039/b103520g
A reprint of this article is available here.

[41] Earl D. J.; Ilnytskyi J.; Wilson M. R.. Computer simulations of soft repulsive spherocylinders. Molec. Phys., 2001, 99, 1719-1726. DOI:10.1080/00268970110069551

[40] Cook M. J., Wilson M. R.. The first thousand molecule simulation of a mesogen at the fully atomistic level. Molec. Cryst. Liq. Cryst., 2001, 363, 181-193.
A preprint of this article is available here.
A preprint of this article is available here
50 free electronic reprints are available for this article here.

[39] Cook M. J., Wilson M. R.. A molecular dynamics simulation study of dipole correlation
in the isotropic phase of the mesogens me5NF and GGP5Cl., Molec. Cryst. Liq. Cryst.,2001, 357, 127-147.
A preprint of this article is available here.

[38] Cook M. J., Wilson M. R.. Development of an all-atom force field for the simulation of liquid crystal molecules in condensed phases (LCFF)., Molec. Cryst. Liq. Cryst., 2001, 357, 149-165 .
A preprint of this article is available here.

[37] Ilnytskyi J, Wilson M. R.. Molecular models in computer simulation of liquid crystals. J. Molec. Liq., 2001, 92, 21-28. doi:10.1016/S0167-7322(01)00174-X

[36] Ilnytskyi J, Wilson M. R.. A domain decomposition molecular dynamics program for the simulation of flexible molecules with an arbitrary topology of Lennard-Jones and/or Gay-Berne sites. Comput. Phys. Comm., 2001, 134, 23-32. doi:10.1016/S0010-4655(00)00187-9

[35] Wilson M. R.. Calculations of nematic mesophase properties using realistic potentials. In
Physical properties of liquid crystals: nematics. Eds. D. Dunmur, A. Fukuda, G. Luckhurst, (Institution of electrical engineers, England 2001), 635-643.

2000

[34] Cook M. J., Wilson M. R.. Simulation studies of dipole correlation in the isotropic liquid phase. Liq. Cryst., 2000, 27, 1573-1583.

[33] Mills S. J., Care C. M., Neal M. P., Wilson M. R., Allen M. P., Cleaver D. J.. Formation of a nematic monodomain in a model liquid crystal film. J. Molec. Liq., 2000, 85, 185-195.
doi:10.1016/S0167-7322(99)00176-2

[32] Cook M. J., Wilson M. R., Calculation of helical twisting power for liquid crystal chiral dopants. J. Chem. Phys., 2000, 112, 1560-1564. Copyright 2000 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
The article may be found at the URL link 

[31] Wilson M. R.. Parallel molecular dynamics techniques for the simulation of anisotropic systems. In Advances in the Computer Simulations of Liquid Crystals. Eds. P. Pasini, C. Zannoni, (Kluwer Academic Publishers, The Netherlands 2000), 389-415.

[30] Wilson M. R., Cook M. J., McBride C.. Atomistic Modelling of Liquid Crystal Phases. In Advances in the Computer Simulations of Liquid Crystals. Eds. P. Pasini, C. Zannoni, (Kluwer Academic Publishers, The Netherlands 2000), 251-262.

 [29]  McBride C.. and Wilson M. R.. Molecular dynamics simulations of a flexible liquid crystal.
Molec. Phys., 1999, 97, 511-522.
DOI:10.1080/002689799163613

[28] Adam C. J., Ferrarini A., Wilson M. R., Ackland G. J., Crain J.. A first principles and mean field investigation of conformation properties of 5CB. Molec. Phys., 1999, 97,  541-550. DOI:10.1080/002689799163631

[27] Wilson M. R.. Atomistic Simulations of Liquid Crystals. In Structure and Bonding, Vol.: 94, Ed. Mingos M.. (Springer-Verlag, Heidelberg 1999), 42-64.

[26] Wilson M. R., Allen M. P., Neal M. P., Care C. M., Cleaver D. J.. Computer simulation of liquid crystals on the T3D/T3E. In High Performance Computing. Eds. Allan R. J., Guest M. F., Simpson A. D., Henty D. S. and Nicole D. A.. (Kluwer Academic / Plenum Publishers, New York 1999), 193-202.

[25] McBride, C., Wilson, M. R. and Howard, J. A. K.. Molecular dynamics simulation of liquid crystal phases using atomistic potentials. Molec. Phys., 1998, 93, 955-964.
DOI:10.1080/002689798168655

[24] Adam, C. J., Clark, S. J., Wilson, M. R., Ackland, G. J., Crain, J.. Transferability of first principles derived torsional potentials for mesogenic molecules and fragments. Molec. Phys.,1998, 93, 947-954.
DOI:10.1080/002689798168646

[23] Allen M.P., Warren M.A., Wilson M.R.. Molecular-dynamics simulation of the smectic-A* twist grain- boundary phase.” Phys. Rev. E., 1998, 57, 5585-5596.
DOI: 10.1103/PhysRevE.57.5585
Copyright 1998 The American Physical Society. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Physical Society.
 The article may be found at the URL link.

[22] Lyulin, A. V., Al Barwani M. S., Allen M.P., Wilson M.R., Neelov I. , Allsopp N. K..  Molecular dynamics simulation of main chain liquid crystalline polymers. Macromolecules, 1998, 31, 4626-4634.

[21]. Wilson M.R. Molecular Modelling. In the Handbook of Liquid Crystals Vol. 1: Fundamentals, III:3 (Wiley-VCH, Weinheim 1998), 72-86.
(This article was republished in,  Physical Properties of Liquid Crystals (Wiley-VCH, Weinheim 1999), Chp III:3, 72-89.)

[20] Wilson M.R.. Molecular Dynamics Simulations of Flexible Liquid Crystal Molecules Using a Gay Berne/Lennard-Jones Model. J. Chem. Phys., 1997, 107, 8654-8663.
doi:10.1063/1.475017
Copyright 2005 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
The article may be found at the URL link 

[19]. Wilson M.R.,  Allen M.P., Warren M.A., Sauron A., Smith W.. Replicated Data and Domain Decomposition Molecular Dynamics Techniques for the Simulation of Anisotropic Potentials.
J. Comput. Chem., 1997, 18, 478-488.

[18]. Dunmur D.A., Grayson M., Pickup B.T. and Wilson M.R.. The computation of molecular properties of flexible molecules Molec. Phys., 1997, 90, 179-187.

[17]. Wilson M.R., Krier A. and Mao, Y.. Phase-equilibria in InAsSbP quaternary alloys grown by liquid- phase epitaxy. J. Electronic Mat., 1996, 25, 1439-1445.

[16]. Allen M.P., Warren M.A., Wilson M.R., Sauron A., Smith W.. Molecular dynamics calculation of elastic constants in Gay-Berne nematic liquid crystals. J. Chem. Phys., 1996, 105, 2850-2858.
doi:10.1063/1.472147
Copyright 2005 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
The article may be found at the URL link 

[15]. Wilson M.R.. Molecular Modelling of Liquid Crystal Systems: an Internal Coordinate Monte Carlo Approach. Liq. Cryst., 1996, 21, 437-447.

[14]. Wilson M.R., Determination of the order parameter in realistic atom-based models of liquid crystal systems, J. Molec. Liq., 1996, 68, 23-31.

[13]. Allen M. P., Warren M. A., Wilson M. R., Sauron A., Smith W.. Computer simulation of liquid crystals on the T3D. Information Quarterly for Computer Simulation of Condensed Phases, Feb. 1995, 43, 29-31.

[12]. Wilson M.R.. The phase behaviour of short chain molecules: a computer simulation study. Molec. Phys., 1995,  85, 193-205.

[11]. Wilson M.R.. Molecular dynamics simulation of semi-flexible mesogens. Molec. Phys., 1994, 81, 675-690.

[10]. Lambert C. J., Hui V. C., Robinson S., Lee W., Bruun J. T., Claughton N. R., Allsopp N., Martin A., Wilson M. R. and Wheeler J. R.. Computational Physics at Lancaster. Computational Science News, 3, 1993.

[9]. Wilson M. R. and Allen M. P.. A computer simulation study of liquid crystal formation in a semi-flexible system of linked hard spheres. Molec. Phys., 1993, 80, 277-295.

[8]. Wilson M. R. and Allen M. P.. Structure of trans-4-(trans-4-n -pentylcyclohexyl)cyclo-hexylcarbonitrile (CCH5) in the isotropic and nematic phases: a computer simulation study.
Liq. Cryst., 1992, 12, 157-176.

[7]. Wilson M. R. and Allen M. P.. Computer Simulations of Mesogenic Molecules using Realistic Atom-Atom Potentials. Molec. Cryst. Liq. Cryst., 1991,  198, 465-477.

[6]. Allen M.P. and Wilson M.R.. Computer Simulation of Liquid Crystals. J. Comput. Aid. Molec. Design, 1989, 3, 335-353.

[5]. Wilson M.R. and Dunmur D.A.. Light-scattering Studies of Molecular Association in Mesogenic. J. Chem. Soc., Faraday Trans., 1990, 86, 1113-1116.

[4] Wilson M. R., Allen M. P., and Dunmur D. A.. Studies of Molecular Interactions in Liquid Crystals. Supercomputer Assisted Research, August 1989, 19.

[3]. Dunmur D.A. and Wilson M.R.. Structure-Property Relationships in Liquid Crystals: Can Modelling do better then Empiricism? Molec. Simulation, 1989,  4, 37-59.

[2]. Wilson M.R. and Dunmur D.A.. Molecular Mechanics Modelling of Structure/Property Relationships in Liquid Crystals. Liq. Cryst., 1989,  5, 987-999.

[1]. Dunmur D.A. and Wilson M.R.. Light-scattering Study of Nematogenic Molecules with a Flexible Core.  J. Chem. Soc., Faraday Trans. 2, 1988,  84, 1109-1114.

Published Abstracts

[A1]. Masters A. J. and Wilson M. R.. Cellular Automata and their Applications to Molecular Fluids. Information Quarterly for Computer Simulation of Condensed Phases, Sep. 1994, 42, 32.

[A2]. Wilson M. R., Warren M. A., Allen M. P.. Molecular Dynamics Simulations of Liquid Crystals on the Cray T3D. Information Quarterly for Computer Simulation of Condensed Phases, Sep. 1994, 42, 50.

[A3]. Wheeler J. and Wilson M. R.. Computer Simulation of Model Ferroelectric Phases. Information Quarterly for Computer Simulation of Condensed Phases, Sep. 1994, 42, 60.

[A4]. Wilson, M. R. and Cleaver, D. J.. Liquid Crystal Elastic Constants via Computer Simulation. Information Quarterly for Computer Simulation of Condensed Phases, Sep. 1994, 42, 60.

[A5] Cook M. J. and Wilson M. R.. Calculation of helical twisting power for liquid crystal chiral dopants. Information Quarterly for Computer Simulation of Condensed Phases, Oct. 98, 46, 73.

[A6] McBride C. and Wilson M. R.. Molecular dynamics simulation of flexible liquid crystals. Information Quarterly for Computer Simulation of Condensed Phases, Oct. 98, 46, 79.

[A7] Blaser G., Sanderson J. M., Wilson M. R.. Analysis of free-energy relationships for peptide-lipid interactions using tryptophan analogues. Biopolymers, 2007, 88(4), 632.

[A8] Rodgers T. , Burnell D., Wilson M. R., Pohl E., Cann M., Townsend, P. D., McLeish T. C. B., Toncrova, H. Modelling allosteric signalling in protein homodimers. 8th EBSA European Biophysics Congress (Budapest, Hungary, Aug 23-27, 2011). Euro. Biophys. J. with Biophys Lett., 2011, 40, 121.[A9] Rodgers, T. L., Townsend, P. D., Burnell, D., Mcleish, T. C., Pohl, E., Wilson, M. R., Cann, M. J., Global protein motions in the allosteric regulation of CRP/FNR family transcription factors. European Biophysics Journal with Biophysics Letters, 2013, 42, S181.

[A10] Wilson, M. R.; Walker, M. Simulation studies of aggregation in aqueous solution using atomistic and coarse-grained approaches. Abstracts of Papers of the American Chemical Society, 2013, 246, Meeting Abstract: 236-PHYS.