Solubility prediction from first principles: a density of states approach

Boothroyd, S., Kerridge, A., Broo, A., Buttar, D. & Anwar, J., 28/08/2018, In : Physical Chemistry Chemical Physics. 20, 32, p. 20981-20987 7 p.

Research output: Contribution to journal › Journal article

Why Do Some Molecules Form Hydrates or Solvates?

Boothroyd, S., Kerridge, A., Broo, A., Buttar, D. & Anwar, J., 7/03/2018, In : Crystal Growth and Design. 18, 3, p. 1903-1908 7 p.

Research output: Contribution to journal › Journal article

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., 02/2018, In : Advances in Polymer Technology. 37, 1, p. 221-229 9 p.

Research output: Contribution to journal › Journal article

Directing self-assembly to grow adaptive physical structures

Blaney, A., Dunn, N. S., Alexander, J. M., Richards, D., Rennie, A. E. W. & Anwar, J., 8/02/2017, In : International Journal of Rapid Manufacturing. 6, 2-3, p. 114-133 20 p.

Research output: Contribution to journal › Journal article

Polymorphic Phase Transitions: Macroscopic Theory and Molecular Simulation

Anwar, J. & Zahn, D., 2017, In : Advanced Drug Delivery Reviews. 117, p. 47-70 24 p.

Research output: Contribution to journal › Journal article

Partitioning into colloidal structures of fasted state intestinal fluid studied by molecular dynamics simulations

Holmboe, M., Larsson, P., Anwar, J. & Bergstrom, C. A. S., 6/12/2016, In : Langmuir. 32, 48, p. 12732-12740 9 p.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › Journal article

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.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › Journal article

Conceptual, self-assembling graphene nanocontainers

Boothroyd, S. & Anwar, J., 30/06/2015, In : Nanoscale. 5 p.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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. & 19 others, 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., 2015, In : Faraday Discussions. 179, p. 155-97 43 p.

Research output: Contribution to journal › 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. & 26 others, 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., 2015, In : Faraday Discussions. 179, p. 383-420 38 p.

Research output: Contribution to journal › 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

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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., 2014, In : International Journal of Pharmacy and Pharmaceutical Sciences. 6, Supplement 1, p. 630-636 7 p.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › Journal article

Collective displacements in a molecular crystal polymorphic transformation

Zahn, D. & Anwar, J., 2013, In : RSC Advances. 31, p. 12810-12815 6 p.

Research output: Contribution to journal › 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-G., 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.

Research output: Contribution to journal › 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, In : International Journal of Cosmetic Science. 34, 4, p. 369-369 1 p.

Research output: Contribution to journal › 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, In : International Journal of Cosmetic Science. 34, 4, p. 369-369 1 p.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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, In : Abstracts of Papers of the American Chemical Society. 242, 1 p.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › Journal article

Uncovering molecular processes in crystal nucleation and growth by using molecular simulation

Anwar, J. & Zahn, D., 2011, In : Angewandte Chemie International Edition. 50, 9, p. 1996-2013 18 p.

Research output: Contribution to journal › Literature review

A Low-Energy Method for Preparing Stable Nanocrystals of Drug Molecules

Khan, S., de Matas, M. & Anwar, J., 10/2010, In : Journal of Pharmacy and Pharmacology. 62, 10, p. 1395-1396 2 p.

Research output: Contribution to journal › Meeting abstract

Defect-mediated trafficking across cell membranes: insights from in silico modeling

Gurtovenko, A. A., Anwar, J. & Vattulainen, I., 10/2010, In : Chemical Society Reviews. 110, 10, p. 6077-6103 27 p.

Research output: Contribution to journal › Literature 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.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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., 494243.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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, In : Chemistry and Physics of Lipids. 154, Supplement, p. S2-S3 2 p.

Research output: Contribution to journal › Meeting abstract

Control of crystal nucleation: Insights from molecular simulation

Anwar, J., Boateng, P. K., Tamaki, R. & Odedra, S., 9/06/2008, In : European Journal of Pharmaceutical Sciences. 34, 1 Suppl. 9, p. S11-S11 1 p.

Research output: Contribution to journal › 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., 036104.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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, In : Journal of Pharmacy and Pharmacology. 58, S1, p. A41-A41 1 p.

Research output: Contribution to journal › Meeting abstract

Robust and accurate method for free-energy calculation of charged molecular systems

Anwar, J. & Heyes, DM., 8/06/2005, In : Journal of Chemical Physics. 122, 22, 7 p., ARTN 224117.

Research output: Contribution to journal › Journal article

Molecular simulation of polymorphic phase transformations in crystals

Anwar, J., 09/2004, In : Journal of Pharmacy and Pharmacology. 56, p. S97-S97 1 p.

Research output: Contribution to journal › 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, In : Journal of Pharmacy and Pharmacology. 56, p. S8-S9 2 p.

Research output: Contribution to journal › 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, SC., Anwar, J. & Gale, JD., 14/01/2004, In : Journal of the American Chemical Society. 126, 1, p. 396-405 10 p.

Research output: Contribution to journal › Journal article

Molecular dynamics simulations of granular compaction

Sanchez-Castillo, FX., Anwar, J. & Heyes, DM., 9/09/2003, In : Chemistry of Materials. 15, 18, p. 3417-3430 14 p.

Research output: Contribution to journal › Journal article

Molecular dynamics simulations of granular compaction: The single granule case

Sanchez-Castillo, FX., Anwar, J. & Heyes, DM., 8/03/2003, In : Journal of Chemical Physics. 118, 10, p. 4636-4648 13 p.

Research output: Contribution to journal › Journal article

Calculation of the melting point of NaCl by molecular simulation

Anwar, J., Frenkel, D. & Noro, MG., 8/01/2003, In : Journal of Chemical Physics. 118, 2, p. 728-735 8 p.

Research output: Contribution to journal › Journal article

The effect of a penetration enhancer on lipid membrane - from computational prospective

Wahab, HA., Anwar, J., Barlow, D., Damodaran, KV. & Merz, KM., 01/2001, In : Biophysical Journal. 80, 1, p. 327A-327A 1 p.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › Journal article

Ab initio structure determination of sulfathiazole polymorph V from synchrotron X-ray powder diffraction data

Chan, FC., Anwar, J., Cernik, R., Barnes, P. & Wilson, RM., 1/06/1999, In : Journal of Applied Crystallography. 32, p. 436-441 6 p.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › Journal article

Computer simulation of crystallization from solution

Anwar, J. & Boateng, PK., 23/09/1998, In : Journal of the American Chemical Society. 120, 37, p. 9600-9604 5 p.

Research output: Contribution to journal › Journal article

Investigation of progesterone loaded poly(D,L-lactide) microspheres using TMDSC, SEM and PXRD

Hill, VL., Passerini, N., Craig, DQM., Vickers, M., Anwar, J. & Feely, LC., 1998, In : Journal of Thermal Analysis and Calorimetry. 54, 2, p. 673-685 13 p.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › Journal article

Dielectric analysis of phosphorylcholine head group mobility in egg lecithin liposomes

Smith, G., Shekunov, BY., Shen, J., Duffy, AP., Anwar, J., Wakerly, MG. & Chakrabarti, R., 08/1996, In : Pharmaceutical Research. 13, 8, p. 1181-1185 5 p.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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, AK. & Anwar, J., 05/1996, In : Chemistry of Materials. 8, 5, p. 1042-1051 10 p.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › Journal article

DL-norleucine: redetermination of structure and observations with synchrotron radiation Laue diffraction on heating towards transformation

Harding, MM., Kariuki, BM., Williams, L. & Anwar, J., 1/12/1995, In : Acta Crystallographica Section B: Structural Science. 51, p. 1059-1062 4 p.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › Journal article

The use of fast powder diffraction methods to study transformations

Anwar, J., Barnes, P., Clark, S. M., Dooryhee, E., Hausermann, D. & Tarling, S. E., 04/1990, In : Journal of Materials Science Letters. 9, 4, p. 436-439 4 p.

Research output: Contribution to journal › 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.

Research output: Contribution to journal › Journal article