Browse by Author or creator

2024

Hudek, Magdalena and Johnston, Karen and Kubiak-Ossowska, Karina and Ferro, Valerie A. and Mulheran, Paul A. (2024) Molecular dynamics study of chitosan adsorption at a silica surface. The Journal of Physical Chemistry C, 128 (50). ISSN 1932-7455

Al Qaraghuli, Mohammed M. and Kubiak-Ossowska, Karina and Ferro, Valerie A. and Mulheran, Paul A. (2024) Exploiting the Fc base of IgG antibodies to create functional nanoparticle conjugates. Scientific Reports, 14 (1). 14832. ISSN 2045-2322

Wadkin-Snaith, Dominic and Mulheran, Paul A. and Johnston, Karen (2024) The impact of plasticisers on crystal nucleation, growth and melting in linear polymers. Polymer, 304. 127095. ISSN 0032-3861

Grinfeld, Michael and Mulheran, Paul A (2024) Vaccination, asymptomatics and public health information in COVID-19. Journal of Physics A: Mathematical and Theoretical, 57 (8). 085601. ISSN 0305-4470

Anker, Samira and McKechnie, David and Mulheran, Paul and Sefcik, Jan and Johnston, Karen (2024) Assessment of GAFF and OPLS force fields for urea : crystal and aqueous solution properties. Crystal Growth and Design, 24 (1). 143–158. ISSN 1528-7483

2023

Abdulhussein Al-Ali, Ahmed A. and Al Ward, Nameer and Obeid, Mohammad A. and Nielsen, Carsten Uhd and Mulheran, Paul A. and Al Qaraghuli, Mohammed M. (2023) Recent advances in photothermal therapies against cancer and the role of membrane transporter modulators on the efficacy of this approach. Technology in Cancer Research & Treatment, 22. pp. 1-14. ISSN 1533-0338

Eales, William and Price, Chris J. and Hicks, William and Mulheran, Paul A. (2023) Properties of packed bed structures formed during filtration : a two and three-dimensional model. Organic Process Research and Development, 27 (9). pp. 1631-1640. ISSN 1083-6160

Wadkin-Snaith, Dominic and Mulheran, Paul and Johnston, Karen (2023) Filler-induced heterogeneous nucleation of polymer crystals investigated by molecular dynamics simulations. Polymer, 281. 126113. ISSN 0032-3861

Hudek, Magdalena and Kubiak-Ossowska, Karina and Johnston, Karen and Ferro, Valerie A. and Mulheran, Paul A. (2023) Chitin and chitosan binding to the α-chitin crystal; a molecular dynamics study. ACS Omega, 8 (3). pp. 3470-3477. ISSN 2470-1343

2022

Majerczak, Katarzyna and Wadkin-Snaith, Dominic and Magueijo, Vitor and Mulheran, Paul and Liggat, John and Johnston, Karen (2022) Polyhydroxybutyrate : a review of experimental and simulation studies of the effect of fillers on crystallinity and mechanical properties. Polymer International, 71 (12). pp. 1398-1408. ISSN 0959-8103

Bell, Andrew M. and Mulheran, Paul A. (2022) Modelling multi-scale material growth and erosion under energetic atomic deposition. Molecular Simulation, 48 (16). pp. 1445-1455. ISSN 1029-0435

Siddique, Mariam and Laux, Audrey and Ottoboni, Sara and Price, Chris and Mulheran, Paul (2022) Transport of impurities and residual solvent during static drying. In: 13th World Filtration Congress, 2022-10-05 - 2022-10-09.

McKechnie, David and Mulheran, Paul A. and Sefcik, Jan and Johnston, Karen (2022) Tuning interfacial concentration enhancement through dispersion interactions to facilitate heterogeneous nucleation. Journal of Physical Chemistry C, 126 (38). pp. 16387-16400. ISSN 1932-7447

Farouq, Mohammed A. H. and Acevedo, Reinaldo and Ferro, Valerie A. and Mulheran, Paul A. and Al Qaraghuli, Mohammed M. (2022) The role of antibodies in the treatment of SARS-CoV-2 virus infection, and evaluating their contribution to antibody-dependent enhancement of infection. International Journal of Molecular Sciences, 23 (11). 6078. ISSN 1422-0067

Eales, William L. and Price, Chris J. and Mulheran, Paul A. (2022) Modelling packed bed structures. In: CMAC Annual Open Day 2022, 2022-05-16 - 2022-05-18.

Siddique, Mariam and Laux, Audrey and Ottoboni, Sara and Price, Chris and Mulheran, Paul (2022) Understanding drying effects on active pharmaceutical ingredient particle properties. In: CMAC Annual Open Day 2022, 2022-05-16 - 2022-05-18.

Farouq, Mohammed A. H. and Kubiak-Ossowska, Karina and Al Qaraghuli, Mohammed M. and Ferro, Valerie A. and Mulheran, Paul A. (2022) Functionalisation of inorganic material surfaces with Staphylococcus protein A : a molecular dynamics study. International Journal of Molecular Sciences, 23 (9). 4832. ISSN 1422-0067

2021

Pujol-Navarro, Neret and Al Qaraghuli, Mohammed M and Kubiak-Ossowska, Karina and Alsaadi, Manal M and Horne, Gillian A and Soutar, Richard L and Paspali, Elpiniki and Ferro, Valerie A and Williams, Mark TS and Mulheran, Paul A (2021) Multiple myeloma : therapeutic delivery of antibodies and aptamers. Therapeutic Delivery, 12 (10). pp. 705-722. ISSN 2041-5990

Farouq, Mohammed A.H. and Al Qaraghuli, Mohammed M. and Kubiak-Ossowska, Karina and Ferro, Valerie A. and Mulheran, Paul A. (2021) Biomolecular interactions with nanoparticles : applications for coronavirus disease 2019. Current Opinion in Colloid and Interface Science, 54. 101461. ISSN 1359-0294

Pujol-Navarro, Neret and Kubiak-Ossowska, Karina and Ferro, Valerie and Mulheran, Paul (2021) Simulating peptide monolayer formation : GnRH-I on silica. International Journal of Molecular Sciences, 22 (11). 5523. ISSN 1422-0067

Simões, Bárbara and Guedens, Wanda J. and Keene, Charlie and Kubiak-Ossowska, Karina and Mulheran, Paul and Kotowska, Anna M. and Scurr, David J. and Alexander, Morgan R. and Broisat, Alexis and Johnson, Steven and Muyldermans, Serge and Devoogdt, Nick and Adriaensens, Peter and Mendes, Paula M. (2021) Direct immobilization of engineered nanobodies on gold sensors. ACS Applied Materials and Interfaces, 13 (15). pp. 17353-17360. ISSN 1944-8252

Al Qaraghuli, Mohammed M. and Kubiak-Ossowska, Karina and Ferro, Valerie A. and Mulheran, Paul A. (2021) Structural analysis of anti-hapten antibodies to identify long-range structural movements induced by hapten binding. Frontiers in Molecular Biosciences, 8. 633526. ISSN 2296-889X

Martin, Elisha and Prostredny, Martin and Fletcher, Ashleigh and Mulheran, Paul (2021) Advancing computational analysis of porous materials – modelling three-dimensional gas adsorption in organic gels. Journal of Physical Chemistry B, 125 (7). pp. 1960-1969. ISSN 1520-6106

2020

Grinfeld, Michael and Mulheran, Paul A. (2020) On linear growth in COVID-19 cases. Computational and Mathematical Biophysics, 8 (1). pp. 211-215. ISSN 2544-7297

Ottoboni, Sara and Coleman, Simon J. and Steven, Christopher and Siddique, Mariam and Fraissinet, Marine and Joannes, Marion and Laux, Audrey and Barton, Alastair and Firth, Paul and Price, Chris J. and Mulheran, Paul A. (2020) Understanding API static drying with hot gas flow : design and test of a drying rig prototype and drying modelling development. Organic Process Research and Development, 24 (11). pp. 2505-2520. ISSN 1083-6160

Simionesie, Dorin and O’Callaghan, Greg and Costa, Joao L.L.F.S. and Giusti, Leonardo and Kerr, William J. and Sefcik, Jan and Mulheran, Paul A. and Zhang, Zhenyu J. (2020) Clustering behaviour of polyaromatic compounds mimicking natural asphaltenes. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 603. 125221. ISSN 0927-7757

Liamas, Evangelos and Black, Richard A. and Mulheran, Paul A. and Tampé, Robert and Wieneke, Ralph and Thomas, Owen R.T. and Zhang, Zhenyu J. (2020) Probing fibronectin adsorption on chemically defined surfaces by means of single molecule force microscopy. Scientific Reports, 10. 15662. ISSN 2045-2322

Al Qaraghuli, Mohammed M. and Kubiak-Ossowska, Karina and Ferro, Valerie A. and Mulheran, Paul A. (2020) Antibody-protein binding and conformational changes : identifying allosteric signalling pathways to engineer a better effector response. Scientific Reports, 10. p. 13696. 13696. ISSN 2045-2322

Martin, Elisha and Prostredny, Martin and Fletcher, Ashleigh and Mulheran, Paul (2020) Modelling organic gel growth in three-dimensions : textural and fractal properties of resorcinol-formaldehyde gels. Gels, 6 (3). 23. ISSN 2310-2861

McKechnie, David and Anker, Samira and Zahid, Saraf and Mulheran, Paul A. and Sefcik, Jan and Johnston, Karen (2020) Interfacial concentration effect facilitates heterogeneous nucleation from solution. Journal of Physical Chemistry Letters, 11 (6). pp. 2263-2271. ISSN 1948-7185

2019

Allen, D. and Grinfeld, M. and Mulheran, P. A. (2019) Characterising submonolayer deposition via visibility graphs. Physica A: Statistical Mechanics and its Applications, 532. 121872. ISSN 0378-4371

Prostredny, Martin and Fletcher, Ashleigh and Mulheran, Paul (2019) Modelling the formation of porous organic gels-how structural properties depend on growth conditions. RSC Advances, 9 (35). pp. 20065-20074. ISSN 2046-2069

Kubiak-Ossowska, Karina and Jachimska, Barbara and Al Qaraghuli, Mohammed and Mulheran, Paul A. (2019) Protein interactions with negatively charged inorganic surfaces. Current Opinion in Colloid and Interface Science, 41. pp. 104-117. ISSN 1359-0294

Vesga, Maria J. and McKechnie, David and Mulheran, Paul A. and Johnston, Karen and Sefcik, Jan (2019) Conundrum of γ glycine nucleation revisited : to stir or not to stir? CrystEngComm (13). pp. 2234-2243. ISSN 1466-8033

Russell, Ben A. and Kubiak-Ossowska, Karina and Chen, Yu and Mulheran, Paul A. (2019) Critical role of tyrosine-20 in formation of gold nanoclusters within lysozyme : a molecular dynamics study. Physical Chemistry Chemical Physics, 21 (9). pp. 4907-4911. ISSN 1463-9084

2018

Mancini, Onorio and Rolinski, Olaf J. and Kubiak-Ossowska, Karina and Mulheran, Paul A. (2018) Tyrosine rotamer states in beta amyloid : signatures of aggregation and fibrillation. ACS Omega, 3 (11). pp. 16046-16056. ISSN 2470-1343

Connell, David J. and Gebril, Ayman and Khan, Mohammad A. H. and Patwardhan, Siddharth V. and Kubiak-Ossowska, Karina and Ferro, Valerie A. and Mulheran, Paul A. (2018) Rationalising drug delivery using nanoparticles : a combined simulation and immunology study of GnRH adsorbed to silica nanoparticles. Scientific Reports, 8. 17115. ISSN 2045-2322

Krcelic, Hrvojka and Grinfeld, Michael and Mulheran, Paul A. (2018) Distributional fixed-point equations for island nucleation in one dimension : the inverse problem. Physical Review E, 98 (5). 052801. ISSN 2470-0053

Liamas, Evangelos and Kubiak-Ossowska, Karina and Black, Richard A. and Thomas, Owen R.T. and Zhang, Zhenyu J. and Mulheran, Paul A. (2018) Adsorption of fibronectin fragment on surfaces using fully atomistic molecular dynamics simulations. International Journal of Molecular Sciences, 19 (11). 3321. ISSN 1422-0067

Al Qaraghuli, Mohammed M. and Kubiak-Ossowska, Karina and Mulheran, Paul A. (2018) Thinking outside the laboratory : analyses of antibody structure and dynamics within different solvent environments in molecular dynamics (MD) simulations. Antibodies, 7 (3). 21. ISSN 2073-4468

Prostredný, Martin and Abduljalil, Mohammed G. M. and Mulheran, Paul A. and Fletcher, Ashleigh J. (2018) Process variable optimization in the manufacture of resorcinol–formaldehyde gel materials. Gels, 4 (2). 36. ISSN 2310-2861

Tokarczyk, Karolina and Kubiak-Ossowska, Karina and Jachimska, Barbara and Mulheran, Paul A. (2018) The energy landscape of negatively charged BSA adsorbed on a negatively charged silica surface. Journal of Physical Chemistry B, 122 (14). pp. 3744-3753. ISSN 1520-6106

Mancini, Onorio and Wellbrock, Thorben and Rolinski, Olaf J. and Kubiak-Ossowska, Karina and Mulheran, Paul A. (2018) Probing beta amyloid aggregation using fluorescence anisotropy : experiments and simulation. Physical Chemistry Chemical Physics, 20 (6). pp. 4216-4225. ISSN 1463-9084

2017

Kubiak-Ossowska, Karina and Tokarczyk, Karolina and Jachimska, Barbara and Mulheran, Paul (2017) Bovine serum albumin adsorption at a silica surface explored by simulation and experiment. Journal of Physical Chemistry B, 121 (16). 3975–3986. ISSN 1520-6106

Russell, Ben Allan and Jachimska, Barbara and Komorek, Paulina and Mulheran, Paul and Chen, Yu (2017) Lysozyme encapsulated gold nanoclusters : effects of cluster synthesis on natural protein characteristics. Physical Chemistry Chemical Physics. pp. 1-8. ISSN 1463-9084

2016

Kubiak-Ossowska, Karina and Jachimska, Barbara and Mulheran, Paul A. (2016) How negatively charged proteins adsorb to negatively charged surfaces - a molecular dynamics study of BSA adsorption on silica. Journal of Physical Chemistry B, 120 (40). pp. 10463-10468. ISSN 1520-6106

Russell, B. A. and Jachimska, B. and Kralka, I. and Mulheran, P. A. and Chen, Y. (2016) Human serum albumin encapsulated gold nanoclusters : effects of cluster synthesis on natural protein characteristics. Journal of Materials Chemistry B. ISSN 2050-750X

Costa, J L L F S and Simionesie, D and Zhang, Z J and Mulheran, P A (2016) Aggregation of model asphaltenes – a molecular dynamics study. Journal of Physics: Condensed Matter, 28 (39). pp. 1-8. ISSN 0953-8984

Mulheran, Paul A. and Connell, David J. and Kubiak-Ossowska, Karina (2016) Steering protein adsorption at charged surfaces : electric fields and ionic screening. RSC Advances, 6 (77). pp. 73709-73716. ISSN 2046-2069

Russell, B. A. and Mulheran, P. A. and Birch, D. J. S. and Chen, Y. (2016) Probing the sudlow binding site with warfarin : how does gold nanocluster growth alter human serum albumin? Physical Chemistry Chemical Physics, 18 (33). pp. 22874-22878. ISSN 1463-9084

Forsyth, Carol and Burns, Iain S. and Mulheran, Paul A. and Sefcik, Jan (2016) Scaling of glycine nucleation kinetics with shear rate and glass-liquid interfacial area. Crystal Growth and Design, 16 (1). 136–144. ISSN 1528-7483

2015

Blackman, J. A. and Grinfeld, M. and Mulheran, P. A. (2015) Asymptotics of capture zone distributions in a fragmentation-based model of submonolayer deposition. Physics Letters A, 379 (47-48). pp. 3146-3148. ISSN 0375-9601

Kubiak-Ossowska, Karina and Cwieka, Monika and Kaczynska, Agnieszka and Jachimska, Barbara and Mulheran, Paul A. (2015) Lysozyme adsorption at a silica surface using simulation and experiment : effects of pH on protein layer structure. Physical Chemistry Chemical Physics, 17 (37). pp. 24070-24077. ISSN 1463-9084

Russell, B. A. and Kubiak-Ossowska, K. and Mulheran, P. A. and Birch, D. J. S. and Chen, Y. (2015) Locating the nucleation sites for protein encapsulated gold nanoclusters : a molecular dynamics and fluorescence study. Physical Chemistry Chemical Physics, 17 (34). pp. 21935-21941. ISSN 1463-9084

Bell, Andrew M and Brown, Richard E and Mulheran, Paul A (2015) Multi-scale chemistry modelling for spacecraft atmospheric re-entry. In: Faculty of Engineering Research Presentation Day 2015, 2015-06-24 - 2015-06-24. (Unpublished)

Forsyth, Carol and Mulheran, Paul A. and Forsyth, Claire and Haw, Mark D. and Burns, Iain S. and Sefcik, Jan (2015) Influence of controlled fluid shear on nucleation rates in glycine aqueous solutions. Crystal Growth and Design, 15 (1). pp. 94-102. ISSN 1528-7483

2014

Kubiak-Ossowska, Karina and Mulheran, Paul A. and Nowak, Wieslaw (2014) Fibronectin module FNIII9 adsorption at contrasting solid model surfaces studied by atomistic molecular dynamics. Journal of Physical Chemistry B, 118 (33). pp. 9900-9908. ISSN 1520-6106

Bell, Gavin R. and Dawson, Peter M. and Pandey, Priyanka A. and Wilson, Neil R. and Mulheran, Paul (2014) Size-dependent mobility of gold nano-clusters during growth on chemically modified graphene. Materials, 2 (1). 012109. ISSN 2166-532X

2013

Kubiak-Ossowska, Karina and Burley, Glenn and Patwardhan, Siddharth V and Mulheran, Paul A (2013) Spontaneous membrane-translocating peptide adsorption at silica surfaces : a molecular dynamics study. Journal of Physical Chemistry B, 117 (47). 14666–14675.

Iwaszuk, Anna and Mulheran, P. A. and Nolan, Michael (2013) TiO2 nanocluster modified-rutile TiO2 photocatalyst : a first principles investigation. Journal of Materials Chemistry. A, 1 (7). pp. 2515-2525. ISSN 2050-7488

2012

Mulheran, Paul and O'Neill, Kenneth Peter and Grinfeld, Michael and Lamb, Wilson (2012) Distributional fixed-point equations for island nucleation in one dimension : a retrospective approach for capture zone scaling. Physical Review E, 86 (5). 051606. ISSN 2470-0053

Kubiak-Ossowska, Karina and Mulheran, Paul A (2012) Protein diffusion and long-term adsorption states at charged solid surfaces. Langmuir, 28 (44). 15577–15585.

Whitley, Elise and Batty, G. David and Mulheran, Paul A. and Gale, Catharine R. and Osborn, David P. and Tynelius, Per and Rasmussen, Finn (2012) Psychiatric disorder as a risk factor for cancer : different analytic strategies produce different findings. Epidemiology, 23 (4). pp. 543-550.

O'Neill, Kenneth Peter and Grinfeld, Michael and Lamb, Wilson and Mulheran, Paul (2012) Gap size and capture zone distributions in one-dimensional point island nucleation and growth simulations: asymptotics and models. Physical Review E, 85 (2). 021601. ISSN 2470-0053

Grinfeld, M. and Lamb, W. and O'Neill, K. P. and Mulheran, P. A. (2012) Capture-zone distribution in one-dimensional sub-monolayer film growth: a fragmentation theory approach. Journal of Physics A: Mathematical and Theoretical, 45 (1). -. 015002. ISSN 1751-8113

2011

Meskine, H. and Mulheran, P. A. (2011) Simulation of reconstructions of the polar ZnO(0001) surfaces. Physical Review B, 84 (16). -. 165430. ISSN 1098-0121

Kubiak-Ossowska, Karina and Mulheran, Paul A. (2011) Multiprotein interactions during surface adsorption : a molecular dynamics study of lysozyme aggregation at a charged solid surface. Journal of Physical Chemistry B, 115 (28). pp. 8891-8900. ISSN 1520-6106

2010

Kubiak-Ossowska, Karina and Mulheran, Paul A. (2010) Mechanism of hen egg white lysozyme adsorption on a charged solid surface. Langmuir, 26 (20). pp. 15954-15965. ISSN 0743-7463

Kubiak-Ossowska, Karina and Mulheran, Paul A. (2010) What governs protein adsorption and immobilization at a charged solid surface? Langmuir, 26 (11). pp. 7690-7694. ISSN 0743-7463

Mulheran, P. A. and Nolan, M. and Browne, C. S. and Basham, M. and Sanville, E. and Bennett, R. A. (2010) Surface and interstitial Ti diffusion at the rutile TiO2(110) surface. Physical Chemistry Chemical Physics, 12 (33). pp. 9763-9771. ISSN 1463-9084

2009

Sanville, E. J. and Vernon, L. J. and Kenny, S. D. and Smith, R. and Moghaddam, Y. and Browne, C. and Mulheran, P. (2009) Surface and interstitial transition barriers in rutile (110) surface growth. Physical Review B, 80 (23). 235308. ISSN 1098-0121

Bennett, R.A. and Mulley, J.S. and Basham, M. and Nolan, M. and Elliott, S.D. and Mulheran, P.A. (2009) Non-stoichiometric oxide and metal interfaces and reactions. Applied Physics A: Materials Science and Processing, 96 (3). pp. 543-548. ISSN 0947-8396

Kubiak, K. and Mulheran, P.A. (2009) Molecular dynamics simulations of hen egg white lysozyme adsorption at a charged solid surface. Journal of Physical Chemistry B, 113 (36). pp. 12189-12200.

Mulheran, P.A. and Browne, C.S. and Moghaddam, Y. (2009) Adatoms and interstitials in the rutile TiO2 (110) surface: structure and dynamics. Molecular Simulation, 35 (7). pp. 532-537. ISSN 1029-0435

Mulheran, P.A. and Kubiak, K. (2009) Protein adsorption mechanisms on solid surfaces: lysozyme-on-mica. Molecular Simulation, 35 (7). pp. 561-566. ISSN 1029-0435

2008

Lidgi-Guigui, N. and Mulheran, P.A. and Palmer, R.E. (2008) Seed induced growth of binary Ag/Au nanostructures on a graphite surface. Applied Physics Letters, 93 (12). pp. 123107-123109. ISSN 0003-6951

Mulheran, P.A. and Basham, M. (2008) Kinetic phase diagram for island nucleation and growth during homoepitaxy. Physical Review B, 77 (7). 075427-075432. ISSN 1098-0121

Mulheran, P.A. and Pellenc, D. and Bennett, R.A. and Green, R.J. and Sperrin, M. (2008) Mechanisms and dynamics of protein clustering on a solid surface. Physical Review Letters, 100 (6). 068102. ISSN 1079-7114

Nolan, M. and Elliott, S.D. and Mulley, J.S. and Bennett, R.A. and Basham, M. and Mulheran, P.A. (2008) Electronic structure of point defects in controlled self-doping of the TiO2 (110) surface: Combined photoemission spectroscopy and density functional theory study. Physical Review A, 77 (23). ISSN 1050-2947

Pellenc, D. and Bennett, R.A. and Green, R.J. and Sperrin, M. and Mulheran, P.A. (2008) New insights on growth mechanisms of protein clusters at surfaces : an AFM and simulation study. Langmuir, 24 (17). pp. 9648-9655. ISSN 0743-7463

2006

Basham, M. and Montalenti, F. and Mulheran, P.A. (2006) Multiscale modeling of island nucleation and growth during cu(100) homoepitaxy. Physical Review B, 73 (4). 045422. ISSN 1098-0121

2005

Mulheran, P.A. (2005) Theory of spatial and size scaling in strain-free island ripening. EPL: A Letters Journal Exploring the Frontiers of Physics, 71 (6). pp. 1001-1007. ISSN 0295-5075

2004

Mulheran, P.A. (2004) The dynamics of island nucleation and growth - beyond mean-field theory. EPL: A Letters Journal Exploring the Frontiers of Physics, 65 (3). pp. 379-385. ISSN 0295-5075

2003

Bennett, R.A. and Tarr, D.M. and Mulheran, P.A. (2003) Ripening processes in supported and pinned nanoclusters - experiment, simulation and theory. Journal of Physics: Condensed Matter, 15 (42). S3139-3152. ISSN 0953-8984

2001

Mulheran, P.A. and Robbie, D.A. (2001) Island mobility and dynamic scaling during thin film deposition. Physical Review B, 64 (11). p. 115402. ISSN 1098-0121