2019

Allen, M. P. (2019) Molecular simulation of liquid crystals. Molecular Physics . doi:10.1080/00268976.2019.1612957 (In Press)

2018

Rutter, Gil, Brown, Aaron Hugh, Quigley, D.R. (David R.), Walsh, Tiffany R. and Allen, M. P. (2018) Emergence of order in self-assembly of the intrinsically disordered biomineralisation peptide n16N. Molecular Simulation, 44 (6). pp. 463-469. doi:10.1080/08927022.2017.1405158

2017

Rutter, Gil (2017) Data for Emergence of order in self-assembly of the intrinsically disordered biomineralisation peptide n16N. [Dataset]

Ambler, Michael, Vorselaars, Bart, Allen, M. P. and Quigley, David (2017) Data for Solid–liquid interfacial free energy of ice Ih, ice Ic, and ice 0 within a mono-atomic model of water via the capillary wave method. [Dataset]

Ambler, Michael, Vorselaars, Bart, Allen, M. P. and Quigley, David (2017) Solid–liquid interfacial free energy of ice Ih, ice Ic, and ice 0 within a mono-atomic model of water via the capillary wave method. The Journal of Chemical Physics, 146 (7). 074701. doi:10.1063/1.4975776

2016

Allen, M. P. (2016) Density functional theory for chiral nematic liquid crystals. Molecular Physics . pp. 1-6. doi:10.1080/00268976.2016.1168532

2015

Rutter, Gil, Brown, Aaron H., Quigley, David, Walsh, Tiffany R. and Allen, M. P. (2015) Testing the transferability of a coarse-grained model to intrinsically disordered proteins. Physical Chemistry Chemical Physics, 17 (47). pp. 31741-31749. doi:10.1039/c5cp05652g

Humpert, Anja and Allen, M. P. (2015) Elastic constants and dynamics in nematic liquid crystals. Molecular Physics, 113 (17-18). pp. 2680-2692. doi:10.1080/00268976.2015.1067730

Růžička, Štěpán and Allen, M. P. (2015) Monte Carlo simulation of kinetically slowed down phase separation. European Physical Journal E. Soft Matter, Volume 38 (Number 6). pp. 1-12. Article number 68. doi:10.1140/epje/i2015-15068-5

Allen, M. P. and Humpert, Anja (2015) Propagating director bend fluctuations in nematic liquid crystals. Physical Review Letters, 114 (2). 028301. doi:10.1103/PhysRevLett.114.028301

2014

Růžička, Štěpán and Allen, M. P. (2014) A collective translational and rotational Monte Carlo cluster move for general pairwise interaction. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), Volume 90 . Article number 033302.

Růžička, Štěpán and Allen, M. P. (2014) Collective translational and rotational Monte Carlo moves for attractive particles. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), Volume 89 (Number 3). pp. 1-19. Article number 033307. doi:10.1103/PhysRevE.89.033307

2013

Cosseddu, Salvatore M., Khovanov, I. A., Allen, M. P., Rodger, P. Mark, Luchinsky, Dmitri G. and McClintock, P. V. E. (2013) Dynamics of ions in the selectivity filter of the KcsA channel. European Physical Journal - Special Topics, Volume 222 (Number 10). pp. 2595-2605. doi:10.1140/epjst/e2013-02040-9

Al-Lehyani, Ibrahim H., Grime, John M. A., Bano, Matthew, McKelvey, Kim M. (Kim Martin) and Allen, M. P. (2013) Coarse-grained simulation of transmembrane peptides in the gel phase. Journal of Computational Physics, Volume 238 . pp. 97-105. doi:10.1016/j.jcp.2012.12.014

Allen, M. P. and Quigley, David (2013) Some comments on Monte Carlo and molecular dynamics methods. Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, Volume 111 (Number 22-23). pp. 3442-3447. doi:10.1080/00268976.2013.817623

2012

Ilnytskyi, Jaroslav M., Saphiannikova, Marina, Neher, Dieter and Allen, M. P. (2012) Modelling elasticity and memory effects in liquid crystalline elastomers by molecular dynamics simulations. Soft Matter, Volume 8 (Number 43). p. 11123. doi:10.1039/c2sm26499d

Swetnam, Adam D. and Allen, M. P. (2012) Selective adsorption of lattice peptides on patterned surfaces. Physical Review E, Vol.85 (No.6). Article no. 062901. doi:10.1103/PhysRevE.85.062901

Allen, M. P. and Swetnam, Adam D. (2012) Wang-Landau simulations of adsorbed and confined lattice polymers. Physics Procedia, Vol.34 . pp. 6-13. doi:10.1016/j.phpro.2012.05.002

Allen, M. P., Quigley, David and Růžička, Štěpán (2012) Folding kinetics of a polymer. Physical Chemistry Chemical Physics, Volume 2012 (Number 14). pp. 6044-6053. doi:10.1039/c2cp00051b

Swetnam, Adam D., Brett, Charles E. A. and Allen, M. P. (2012) Phase diagrams of knotted and unknotted ring polymers. Physical Review E, Volume 85 (Number 3). Article number 031804 . doi:10.1103/PhysRevE.85.031804

Allen, M. P. and Swetnam, Adam D. (2012) Studying the adsorption of polymers and biomolecules on surfaces using enhanced sampling methods. MRS Proceedings, Vol.1470 . doi:10.1557/opl.2012.1203

2011

O'Brien, Paul A. C., Allen, M. P., Cheung, David L., Dennison, M. (Matthew) and Masters, Andrew (2011) Elastic constants of hard thick platelets by Monte Carlo simulation and virial expansion. Soft Matter, Vol.7 (No.1). pp. 153-162. doi:10.1039/c0sm00541j

2010

Swetnam, Adam D. and Allen, M. P. (2010) Improving the Wang-Landau algorithm for polymers and proteins. Journal of Computational Chemistry, Volume 32 (Number 5). pp. 816-821. doi:10.1002/jcc.21660

2009

Allen, M. P. (2009) Molecular simulation methods for soft matter. In: 10th Granada Seminar: Modeling and Simulation of New Materials, Univ Granada, Fac Ciencias, Granada, Spain, 15-19 Sep 2008. Published in: AIP Conference Proceedings, Vol.1091 (No.1). pp. 1-43. ISBN 978-0-7354-0624-7. ISSN 0094-243X. doi:10.1063/1.3082281

Dennison, M. (Matthew), Masters, Andrew J., Cheung, David L. and Allen, M. P. (2009) Calculation of direct correlation function for hard particles using a virial expansion. Molecular Physics, Vol.107 (No.4-6). pp. 375-382. doi:10.1080/00268970902784934

Swetnam, Adam D. and Allen, M. P. (2009) Improved simulations of lattice peptide adsorption. Physical Chemistry Chemical Physics, Vol.11 (No.12). pp. 2046-2055. doi:10.1039/b818067a

2008

O'Brien, Paul A. C., Allen, M. P., Cheung, David L., Dennison, M. (Matthew) and Masters, Andrew J. (2008) Elastic constants of hard thin platelets by Monte Carlo simulation and virial expansion. Physical Review E, Vol.78 (No.5). 051705. doi:10.1103/PhysRevE.78.051705

Cheung, David L., Anton, Lucian, Allen, M. P., Masters, Andrew J., Phillips, J. (Jonathan) and Schmidt, M. (Matthias) (2008) Structure and stability of isotropic states of hard platelet fluids. Physical Review E, Vol.78 (No.4). 041201. doi:10.1103/PhysRevE.78.041201

Cheung, David L. and Allen, M. P. (2008) Effect of substrate geometry on liquid-crystal-mediated nanocylinder-substrate interactions. Journal of Chemical Physics, Vol.129 (No.11). p. 114706. doi:10.1063/1.2977968

Cheung, David L., Anton, Lucian, Allen, M. P. and Masters, Andrew J. (2008) Computer simulation of liquids and liquid crystals. In: Conference on Computational Physics, Brussels, Belgium, 5th-8th Sep 2007. Published in: Computer Physics Communications, Vol.179 (No.1-3). pp. 61-65. ISSN 0010-4655. doi:10.1016/j.cpc.2008.01.029

Smiatek, J., Allen, M. P. and Schmid, F. (2008) Tunable-slip boundaries for coarse-grained simulations of fluid flow. European Physical Journal E. Soft Matter, Vol.26 (No.1-2). pp. 115-122. doi:10.1140/epje/i2007-10311-4

Cheung, David L. and Allen, M. P. (2008) Forces between cylindrical nanoparticles in a liquid crystal. Langmuir, Vol.24 (No.4). pp. 1411-1417. doi:10.1021/la702348c

Tupitsyna, A. I., Darinskii, Anatoly A., Emri, Igor and Allen, M. P. (2008) Computer simulation of anisotropic polymer brushes. Soft Matter, Vol.4 (No.1). pp. 108-121. doi:10.1039/b711649g

Cheung, David L., Anton, Lucian, Allen, M. P. and Masters, Andrew J. (2008) Structure of molecular liquids : hard rod-disk mixtures. Physical Review E, Vol.77 (No.1). 011202. doi:10.1103/PhysRevE.77.011202

2007

Cheung, David L. and Allen, M. P. (2007) Liquid-crystal-mediated force between a cylindrical nanoparticle and substrate. Physical Review E, Vol. 76 (No.4 Part 1). doi:10.1103/PhysRevE.76.041706

Cheung, David L., Anton, Lucian, Allen, M. P. and Masters, Andrew J. (2007) Structure of molecular liquids: Closure relations for hard spheroids. Physical Review E, Vol.76 (No.4 Part 1). doi:10.1103/PhysRevE.76.041201

Darinskii, A. A., Tupitsyna, A. I., Allen, M. P. and Emri, I. (2007) Liquid crystal transitions induced by spherical particles in anisotropic polymer brushes: molecular dynamics simulation. Polymer Science Series A, Vol.49 (No.8). pp. 944-959. doi:10.1134/S0965545X07080123

Allen, M. P. (2007) Educational aspects of molecular simulation. In: 3rd International Conference on Foundations of Molecular Modeling and Simulation (FOMMS), Blaine, WA, July 09-14 2006. Published in: Molecular Physics, Volume 105 (Number 2-3). pp. 157-166. ISSN 0026-8976. doi:10.1080/00268970601138721

Allen, M. P. and Schmid, Friederike (2007) A thermostat for molecular dynamics of complex fluids. In: Symposium on Progress and Future Prospects in Molecular Dynamics Simulation, Keio Univ, Yokohama, Japan, 06-08 Jun 2006. Published in: Molecular Simulation, Volume 33 (Number 1-2). pp. 21-26. ISSN 0892-7022. doi:10.1080/08927020601052856

2006

Allen, M. P. and Germano, Guido (2006) Expressions for forces and torques in molecular simulations using rigid bodies. MOLECULAR PHYSICS, 104 (20-21). pp. 3225-3235. doi:10.1080/00268970601075328

Cheung, David L. and Allen, M. P. (2006) Structure of a liquid crystalline fluid around a macroparticle: Density functional theory. Physical Review E, 74 (2 Part 1). doi:10.1103/PhysRevE.74.021701

Cheung, David L., Anton, Lucian, Allen, M. P. and Masters, Andrew J. (2006) Structure of molecular liquids: Cavity and bridge functions of the hard spheroid fluid. UNSPECIFIED. American Physical Soc.

Allen, M. P. (2006) Evaluation of pressure tensor in constant-volume simulations of hard and soft convex bodies. Journal of Chemical Physics, 124 (21). doi:10.1063/1.2202352

Allen, M. P. (2006) Computer simulation of liquid crystals. In: Conference on Computer Simulations in Condensed Matter Systems, Ettore Majorana Fdn, Erice, ITALY, Jul 2005. Published in: Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology, Vol 2, Volume 704 pp. 191-210. ISBN 978-3-540-35283-9. ISSN 0075-8450. doi:10.1007/3-540-35284-8_9

2005

Allen, M. P. (2005) Spin dynamics for the Lebwohl-Lasher model. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), Vol.72 (No.3). doi:10.1103/PhysRevE.72.036703

2004

Downton, M.T. and Allen, M. P. (2004) Computer simulation of liquid-crystal surface modification. Europhysics Letters, Vol.65 (No.1). pp. 48-54. doi:10.1209/epl/i2003-10046-x

2003

Andrienko, D., Tasinkevych, M., Patrício, P., Allen, M. P. and Telo da Gama, M. M. (2003) Forces between elongated particles in a nematic colloid. Physical Review Letters, Vol.68 (No.5). doi:10.1103/PhysRevE.68.051702

2002

West, John L., Glushchenko, Anatoliy, Liao, Guangxun, Reznikov, Yuriy, Andrienko, Denis and Allen, M. P. (2002) Drag on particles in a nematic suspension by a moving nematic-isotropic interface. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), Vol.66 (No.1). doi:10.1103/PhysRevE.66.012702

Germano, Guido, Allen, M. P. and Masters, Andrew J. (2002) Simultaneous calculation of the helical pitch and the twist elastic constant in chiral liquid crystals from intermolecular torques. Journal of Chemical Physics, Vol.116 (No.21). pp. 9422-9430. doi:10.1063/1.1475747

2000

Andrienko, Denis and Allen, M. P. (2000) Molecular simulation and theory of a liquid crystalline disclination core. Physical Review E, Vol.61 (No.1). pp. 504-510. doi:10.1103/PhysRevE.61.504