Professor Jamshed Anwar PhD FAPS FRPharmS FRSC

Professor

Research Overview

My expertise is in computer modelling and simulation with a focus on molecular simulations. My research aims to develop a fundamental understanding of organic molecular assemblies. Primarily the interest is in self assembly, phase transformations, interactions between assembled structures, and how assembled structures can be perturbed. Processes and systems being investigated include crystal nucleation and growth (with a particular interest in how these processes can be modulated), nanocrystals, phase transformations in crystals, biological membranes, protein aggregation, and drug delivery systems.

More broader applications include prediction of properties and behaviour of chemical and pharmaceutical systems, in particular drug delivery. The development of these predictive approaches should enable us to predict, optimise, and/or control the macroscopic properties and behaviour of chemical/pharmaceutical systems and processes on a rational basis, thus reducing both the factorial space and experimental effort to fewer and better experiments.

Synthesis and characterization of biodegradable hydrogels for oral delivery of 5-fluorouracil targeted to colon: screening with preliminary in vivo studies
Minhas, M.U., Ahmad, M., Anwar, J., Khan, S. 12/02/2016 In: Advances in Polymer Technology.
Journal article

Secondary crystal nucleation: nuclei breeding factory uncovered
Anwar, J., Khan, S., Lindfors, L. 1/12/2015 In: Angewandte Chemie International Edition. 54, 49, p. 14681-14684. 4 p.
Journal article

Adaptive materials: utilising additive manufactured scaffolds to control self-organising material aggregation
Blaney, A., Alexander, J.M., Dunn, N.S., Richards, D.C., Rennie, A.E.W., Anwar, J. 12/2015 In: Proceedings of the 14th Rapid Design, Prototyping and Manufacturing Conference. Loughborough : Lancaster University p. 49-57. 8 p. ISBN: 9781526203038.
Conference contribution

Two-step nucleation rather than self-poisoning: an unexpected mechanism of asymmetrical molecular crystal growth
Ectors, P., Anwar, J., Zahn, D. 7/10/2015 In: Crystal Growth and Design. 15, 10, p. 5118-5123. 6 p.
Journal article

The Molecular Mechanism of α-Resorcinol's Asymmetric Crystal Growth from the Melt
Ectors, P., Sae-Tang, W., Chatchawalsaisin, J., Zahn, D., Anwar, J. 5/08/2015 In: Crystal Growth and Design. 15, 8, p. 4026-4031. 6 p.
Journal article

Conceptual, self-assembling graphene nanocontainers
Boothroyd, S., Anwar, J. 30/06/2015 In: Nanoscale. 5 p.
Journal article

Molecular self-assembly and clustering in nucleation processes: general discussion
Price, S., Veesler, S., Pan, H., Lewtas, K., Smets, M., Rimez, B., Myerson, A., Hughes, C., Hare, A., Zhang, F., Meekes, H., Mazzotti, M., Rosbottom, I., Khamar, D., van den Ende, J., Fabian, L., Black, S., Taulelle, F., Gich, M., Vekilov, P., Toroz, D., Bertran, C.A., Sefcik, J., Schroeder, S., Booth, S., Rasmuson, A., Breynaert, E., Simone, E., Hammond, R., Sear, R., de Yoreo, J., Davey, R., Anwar, J., Ristic, R., Camacho Corzo, D.M., Roberts, K., Harris, K., Colfen, H., Turner, T. 26/05/2015 In: Faraday Discussions. 179, p. 155-97. 43 p.
Journal article

Solvent and additive interactions as determinants in the nucleation pathway: general discussion
Sun, C.C., Sun, W., Price, S., Hughes, C., Ter Horst, J., Veesler, S., Lewtas, K., Myerson, A., Pan, H., Coquerel, G., van den Ende, J., Meekes, H., Mazzotti, M., Rosbottom, I., Taulelle, F., Black, S., Mackenzie, A., Janbon, S., Vekilov, P., Threlfall, T., Turner, T., Back, K., Cuppen, H., Toroz, D., Sefcik, J., Lovelock, J., Hammond, R., Candoni, N., Simone, E., Ward, M., Bertran, C.A., Vetter, T., Sear, R., De Yoreo, J., Davey, R., Anwar, J., Santiso, E., Wu, D.T., Roberts, K., Peters, B., Schroeder, S., Jones, F., Rasmuson, A., Cölfen, H., Zeglinski, J., Salvalaglio, M. 26/05/2015 In: Faraday Discussions. 179, p. 383-420. 38 p.
Journal article

A proposal for a drug product Manufacturing Classification System (MCS) for oral solid dosage forms
Leane, M., Pitt, K., Reynolds, G., Anwar, J. 01/2015 In: Pharmaceutical Development and Technology. 20, 1, p. 12-21. 10 p.
Journal article

Towards a simplified model membrane of skin lipids: preparation and characterisation of a ternary lipid mixture
Ghonaim, H.M., Periasamy, N., Noro, M.G., Anwar, J. 04/2014 In: International Journal of Pharmacy and Pharmaceutical Sciences. 6, 2, p. 148-152.
Journal article

Nanocrystal recovery by use of carrier particles
Khan, S., de Matas, M., Plakkot, S., Anwar, J. 03/2014 In: Crystal Growth and Design. 14, 3, p. 1003-1009. 7 p.
Journal article

Effect of natural sunflower oil and its components on the skin permeability to water and some drugs
Ghonaim, H.M., Noro, M.G., Anwar, J. 11/02/2014 In: International Journal of Pharmacy and Pharmaceutical Sciences. 6, Supplement 1, p. 630-636. 7 p.
Journal article

Nanocrystal preparation: low-energy precipitation method revisited
Khan, S., de Matas, M., Jiwen, Z., Anwar, J. 2/05/2013 In: Crystal Growth and Design. 13, 7, p. 2766-2777. 12 p.
Journal article

Nanofiber-based delivery of therapeutic peptides to the brain
Mazza, M., Notman, R., Anwar, J., Rodger, A., Hicks, M., Parkinson, G., McCarthy, D., Daviter, T., Moger, J., Garrett, N., Mead, T., Briggs, M., Schätzlein, A.G., Uchegbu, I.F. 26/02/2013 In: ACS Nano. 7, 2, p. 1016-26. 11 p.
Journal article

Breaching the skin barrier - Insights from molecular simulation of model membranes
Notman, R., Anwar, J. 02/2013 In: Advanced Drug Delivery Reviews. 65, 2, p. 237-250. 14 p.
Journal article

Collective displacements in a molecular crystal polymorphic transformation
Zahn, D., Anwar, J. 2013 In: RSC Advances. 31, p. 12810-12815. 6 p.
Journal article

The Human Skin Barrier Is Organized as Stacked Bilayers of Fully Extended Ceramides with Cholesterol Molecules Associated with the Ceramide Sphingoid Moiety
Iwai, I., Han, H., den Hollander, L., Svensson, S., Oefverstedt, L., Anwar, J., Brewer, J., Bloksgaard, M., Laloeuf, A., Nosek, D., Masich, S., Bagatolli, L.A., Skoglund, U., Norlen, L. 09/2012 In: Journal of Investigative Dermatology. 132, 9, p. 2215-2225. 11 p.
Journal article

Effect of oils and their components on the water permeability of the skin
Ghonaim, H.M., Noro, M.G., Anwar, J. 08/2012
Meeting abstract

Preparation and characterisation of a simple 3-component model skin membrane
Ghonaim, H.M., Periasamy, N., Noro, M.G., Anwar, J. 08/2012
Meeting abstract

Ice I-h-water interfacial free energy of simple water models with full electrostatic interactions
Davidchack, R.L., Handal, R., Anwar, J., Brukhno, A.V. 07/2012 In: Journal of Chemical Theory and Computation. 8, 7, p. 2383-2390. 8 p.
Journal article

Structure of ice crystallized from supercooled water
Malkin, T.L., Murray, B.J., Brukhno, A.V., Anwar, J., Salzmann, C.G. 6/03/2012 In: Proceedings of the National Academy of Sciences. 109, 10, p. 4021-4021. 1 p.
Journal article

Structure of ice crystallized from supercooled water
Malkin, T.L., Murray, B.J., Brukhno, A.V., Anwar, J., Salzmann, C.G. 24/01/2012 In: Proceedings of the National Academy of Sciences. 109, 4, p. 1041-1045. 5 p.
Journal article

Prediction of the Mechanical Behaviour of Crystalline Solids
Shariare, M.H., Leusen, F.J.J., de Matas, M., York, P., Anwar, J. 01/2012 In: Pharmaceutical Research. 29, 1, p. 319-331. 13 p.
Journal article

Size-Dependent Phase Stability of a Molecular Nanocrystal: a Proxy for Investigating the Early Stages of Crystallization
Zahn, D., Anwar, J. 09/2011 In: Chemistry - A European Journal. 17, 40, p. 11186-11192. 7 p.
Journal article

Homogeneous ice formation from supercooled water: Insights from simulations and experiments
Brukhno, A.V., Anwar, J., Malkin, T., Murray, B., Salzmann, C.G. 28/08/2011
Meeting abstract

Molecular dynamics simulation of a polysorbate 80 micelle in water
Amani, A., York, P., de Waard, H., Anwar, J. 2011 In: Soft Matter. 7, 6, p. 2900-2908. 9 p.
Journal article

Uncovering molecular processes in crystal nucleation and growth by using molecular simulation
Anwar, J., Zahn, D. 2011
Scientific review

A Low-Energy Method for Preparing Stable Nanocrystals of Drug Molecules
Khan, S., de Matas, M., Anwar, J. 10/2010
Meeting abstract

Defect-mediated trafficking across cell membranes: insights from in silico modeling
Gurtovenko, A.A., Anwar, J., Vattulainen, I. 10/2010
Scientific review

Evaluation and optimization of a force field for crystalline forms of mannitol and sorbitol
de Waard, H., Amani, A., Kendrick, J., Hinrichs, W.L.J., Frijlink, H.W., Anwar, J. 14/01/2010 In: Journal of Physical Chemistry B. 114, 1, p. 429-436. 8 p.
Journal article

Interaction of ethanol with biological membranes: the formation of non-bilayer structures within the membrane interior and their significance
Gurtovenko, A.A., Anwar, J. 19/02/2009 In: Journal of Physical Chemistry B. 113, 7, p. 1983-1992. 10 p.
Journal article

Mode of action and design rules for additives that modulate crystal nucleation
Anwar, J., Boateng, P.K., Tamaki, R., Odedra, S. 2009 In: Angewandte Chemie International Edition. 48, 9, p. 1596-1600. 5 p.
Journal article

Challenges in molecular simulation of homogeneous ice nucleation
Brukhno, A.V., Anwar, J., Davidchack, R., Handel, R. 10/12/2008 In: Journal of Physics: Condensed Matter. 20, 49, 17 p.
Journal article

Simulations of skin barrier function: free energies of hydrophobic and hydrophilic transmembrane pores in ceramide bilayers
Notman, R., Anwar, J., Briels, W.J., Noro, M.G., den Otter, W.K. 15/11/2008 In: Biophysical Journal. 95, 10, p. 4763-4771. 9 p.
Journal article

Chemically induced phospholipid translocation across biological membranes
Gurtovenko, A.A., Onike, O.I., Anwar, J. 2/09/2008 In: Langmuir. 24, 17, p. 9656-9660. 5 p.
Journal article

Modulating the skin barrier function by DMSO: molecular dynamics simulations of hydrophilic and hydrophobic transmembrane pores
den Otter, W.K., Notman, R., Anwar, J., Noro, M.G., Briels, W.J. 08/2008
Meeting abstract

Control of crystal nucleation: Insights from molecular simulation
Anwar, J., Boateng, P.K., Tamaki, R., Odedra, S. 9/06/2008
Meeting abstract

Direct calculation of solid-liquid interfacial free energy for molecular systems: TIP4P ice-water interface
Handel, R., Davidchack, R.L., Anwar, J., Brukhno, A. 25/01/2008 In: Physical Review Letters. 100, 3, 4 p.
Journal article

An optimized force field for crystalline phases of resorcinol
Chatchawalsaisin, J., Kendrick, J., Tuble, S.C., Anwar, J. 2008 In: CrystEngComm. 10, 4, p. 437-445. 9 p.
Journal article

Ion transport through chemically induced pores in protein-free phospholipid membranes
Gurtovenko, A.A., Anwar, J. 29/11/2007 In: Journal of Physical Chemistry B. 111, 47, p. 13379-13382. 4 p.
Journal article

Interaction of oleic acid with dipalmitoylphosphatidylcholine (DPPC) bilayers simulated by molecular dynamics
Notman, R., Noro, M.G., Anwar, J. 8/11/2007 In: Journal of Physical Chemistry B. 111, 44, p. 12748-12755. 8 p.
Journal article

Modulating the structure and properties of cell membranes: the molecular mechanism of action of dimethyl sulfoxide
Gurtovenko, A.A., Anwar, J. 6/09/2007 In: Journal of Physical Chemistry B. 111, 35, p. 10453-10460. 8 p.
Journal article

The permeability enhancing mechanism of DMSO in ceramide Bilayers simulated by molecular dynamics
Notman, R., den Otter, W.K., Noro, M.G., Briels, W.J., Anwar, J. 09/2007 In: Biophysical Journal. 93, 6, p. 2056-2068. 13 p.
Journal article

Concerted molecular displacements in a thermally-induced solid-state transformation in crystals of DL-norleucine
Anwar, J., Tuble, S.C., Kendrick, J. 7/03/2007 In: Journal of the American Chemical Society. 129, 9, p. 2542-2547. 6 p.
Journal article

Asymmetric crystal growth of alpha-resorcinol from the vapor phase: surface reconstruction and conformational change are the culprits
Anwar, J., Chatchawalsaisin, J., Kendrick, J. 2007 In: Angewandte Chemie International Edition. 46, 29, p. 5537-5540. 4 p.
Journal article

Molecular basis for dimethylsulfoxide (DMSO) action on lipid membranes
Notman, R., Noro, M., O'Malley, B., Anwar, J. 1/11/2006 In: Journal of the American Chemical Society. 128, 43, p. 13982-13983. 2 p.
Journal article

Molecular simulations of skin lipids with DMSO: insights into penetration enhancer activity
Notman, R., den Otter, W., Noro, M., Briels, W., Anwar, J. 2006
Meeting abstract

Robust and accurate method for free-energy calculation of charged molecular systems
Anwar, J., Heyes, D. 8/06/2005 In: Journal of Chemical Physics. 122, 22, 7 p.
Journal article

Towards a mechanical model of skin: Insights into stratum corneum mechanical properties from hierarchical models of lipid organisation
O'Malley, B., Moore, D.J., Noro, M.G., Anwar, J., Notman, B., Dauskhardt, R., Bedford, E. 2005 In: Mechanical properties of bioinspired and biological materials. Warrendale Pa. : Materials Research Society p. 167-172. 6 p.
Paper

Molecular simulation of polymorphic phase transformations in crystals
Anwar, J. 09/2004
Meeting abstract

Molecular simulation of the mechanism of action of oleic acid as a drug penetration enhancer
Notman, R., Noro, M., O'Malley, B., Anwar, J. 09/2004
Meeting abstract

An approach to developing a force field for molecular simulation of martensitic phase transitions between phases with subtle differences in energy and structure
Tuble, S., Anwar, J., Gale, J. 14/01/2004 In: Journal of the American Chemical Society. 126, 1, p. 396-405. 10 p.
Journal article

Molecular dynamics simulations of granular compaction
Sanchez-Castillo, F., Anwar, J., Heyes, D. 9/09/2003 In: Chemistry of Materials. 15, 18, p. 3417-3430. 14 p.
Journal article

Molecular dynamics simulations of granular compaction: The single granule case
Sanchez-Castillo, F., Anwar, J., Heyes, D. 8/03/2003 In: Journal of Chemical Physics. 118, 10, p. 4636-4648. 13 p.
Journal article

Calculation of the melting point of NaCl by molecular simulation
Anwar, J., Frenkel, D., Noro, M. 8/01/2003 In: Journal of Chemical Physics. 118, 2, p. 728-735. 8 p.
Journal article

The effect of a penetration enhancer on lipid membrane - from computational prospective
Wahab, H., Anwar, J., Barlow, D., Damodaran, K., Merz, K. 01/2001
Meeting abstract

The riddle of resorcinol crystal growth revisited: molecular dynamics simulations of alpha-resorcinol crystal-water interface
Hussain, M., Anwar, J. 22/09/1999 In: Journal of the American Chemical Society. 121, 37, p. 8583-8591. 9 p.
Journal article

Ab initio structure determination of sulfathiazole polymorph V from synchrotron X-ray powder diffraction data
Chan, F., Anwar, J., Cernik, R., Barnes, P., Wilson, R. 1/06/1999 In: Journal of Applied Crystallography. 32, p. 436-441. 6 p.
Journal article

Towards crystal engineering : probing crystallization processes by computer simulation
Anwar, J. 12/1998 In: Journal of Pharmacy and Pharmacology. 50, 12, p. ii. 1 p.
Journal article

Computer simulation of crystallization from solution
Anwar, J., Boateng, P. 23/09/1998 In: Journal of the American Chemical Society. 120, 37, p. 9600-9604. 5 p.
Journal article

Investigation of progesterone loaded poly(D,L-lactide) microspheres using TMDSC, SEM and PXRD
Hill, V., Passerini, N., Craig, D., Vickers, M., Anwar, J., Feely, L. 1998 In: Journal of Thermal Analysis and Calorimetry. 54, 2, p. 673-685. 13 p.
Journal article

A molecular dynamics simulation study of the effects of defects on the transformation pressure of polymorphic phase transformations
Devani, S., Anwar, J. 22/08/1996 In: Journal of Chemical Physics. 105, 8, p. 3215-3218. 4 p.
Journal article

Dielectric analysis of phosphorylcholine head group mobility in egg lecithin liposomes
Smith, G., Shekunov, B., Shen, J., Duffy, A., Anwar, J., Wakerly, M., Chakrabarti, R. 08/1996 In: Pharmaceutical Research. 13, 8, p. 1181-1185. 5 p.
Journal article

Computer simulation of crystal-liquid interface: application to wettability of solids
Anwar, J., Khoshkhoo, S. 07/1996 In: Pharmaceutical Research. 13, 7, p. 1003-1007. 5 p.
Journal article

Kinetics of the solid-state phase transformation of form beta to gamma of sulfanilamide using time-resolved energy-dispersive X-ray diffraction
Sheridan, A., Anwar, J. 05/1996 In: Chemistry of Materials. 8, 5, p. 1042-1051. 10 p.
Journal article

Study of the effect of solvent on the morphology of crystals using molecular simulation: application to alpha-resorcinol and N-n-octyl-D-gluconamide
Khoshkhoo, S., Anwar, J. 21/03/1996 In: Journal of the Chemical Society, Faraday Transactions. 92, 6, p. 1023-1025. 3 p.
Journal article

A kinetic study of the B1-B2 phase transition of rubidium iodide as a function of pressure
RezaiFard, A., Anwar, J., Clark, S. 1996 In: European powder diffraction, EPDIC IV. ZURICH-UETIKON : TRANSTEC PUBLICATIONS LTD p. 375-381. 7 p.
Paper

DL-norleucine: redetermination of structure and observations with synchrotron radiation Laue diffraction on heating towards transformation
Harding, M., Kariuki, B., Williams, L., Anwar, J. 1/12/1995 In: Acta Crystallographica Section B: Structural Science. 51, p. 1059-1062. 4 p.
Journal article

Crystallization of polymorphs: the effect of solvent
KHOSHKHOO, S., ANWAR, J. 14/08/1993 In: Journal of Physics D: Applied Physics. 26, 8B, p. B90-B93. 4 p.
Journal article

Analysis of time-resolved powder diffraction data using a pattern-decomposition method with restraints
ANWAR, J. 1/06/1993 In: Journal of Applied Crystallography. 26, p. 413-421. 9 p.
Journal article

Kinetics of phase transformations in crystals of drug compounds using time-resolved powder x-ray diffraction
ANWAR, J., Barnes, P. 1992 In: Phase Transitions. 39, 1-4, p. 3-11. 9 p.
Journal article

The use of fast powder diffraction methods to study transformations
Anwar, J., Barnes, P., Clark, S., Dooryhee, E., Hausermann, D., Tarling, S.E. 04/1990 In: Journal of Materials Science Letters. 9, 4, p. 436-439. 4 p.
Journal article

Polymorphism of sulfathiazole
Anwar, J., Tarling, S.E., Barnes, P. 04/1989 In: Journal of Pharmaceutical Sciences. 78, 4, p. 337-342. 6 p.
Journal article