Journal Article

Mauleon-Amieva, Abraham, Allen, Michael P., Liverpool, Tanniemola B. and Royall, C. Patrick (2023) Dynamics and interactions of Quincke roller clusters : from orbits and flips to excited states. Science Advances, 9 (20). eadf5144. doi:10.1126/sciadv.adf5144 ISSN 2375-2548.

Allen, M. P. (2019) Molecular simulation of liquid crystals. Molecular Physics, 117 (18). pp. 2391-2417. doi:10.1080/00268976.2019.1612957 ISSN 0026-8976.

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 ISSN 0892-7022.

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 ISSN 0021-9606.

Allen, M. P. (2016) Density functional theory for chiral nematic liquid crystals. Molecular Physics . pp. 1-6. doi:10.1080/00268976.2016.1168532 ISSN 0026-8976.

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 ISSN 1463-9076.

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 ISSN 0026-8976.

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 ISSN 1292-8941.

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 ISSN 0031-9007.

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. ISSN 1539-3755.

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 ISSN 1539-3755.

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 ISSN 1951-6355.

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 ISSN 0021-9991.

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 ISSN 1362-3028.

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 ISSN 1744-683X.

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 ISSN 1539-3755.

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 ISSN 1875-3892.

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 ISSN 1463-9076.

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 ISSN 1539-3755.

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 ISSN 1946-4274.

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 ISSN 1744-683X.

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 ISSN 0192-8651.

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 ISSN 0026-8976.

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 ISSN 1463-9076.

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 ISSN 1539-3755.

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 ISSN 1539-3755.

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 ISSN 0021-9606.

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 ISSN 1292-8941.

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 ISSN 0743-7463.

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 ISSN 1744-683X.

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 ISSN 1539-3755.

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 ISSN 1539-3755.

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 ISSN 1539-3755.

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 ISSN 0965-545X.

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 ISSN 0026-8976.

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 ISSN 1063-651X.

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 ISSN 0021-9606.

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 ISSN 1539-3755.

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 ISSN 0295-5075.

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 ISSN 0031-9007.

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 ISSN 1539-3755.

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 ISSN 0021-9606.

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 ISSN 1063-651X.

Conference Item

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. doi:10.1063/1.3082281 ISSN 0094-243X.

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. doi:10.1016/j.cpc.2008.01.029 ISSN 0010-4655.

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. doi:10.1080/00268970601138721 ISSN 0026-8976.

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. doi:10.1080/08927020601052856 ISSN 0892-7022.

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. doi:10.1007/3-540-35284-8_9 ISSN 0075-8450.

Working or Discussion Paper

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.

Dataset

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]