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Research

Professor Jamshed Anwar

Professor, Chair in Computational Chemistry & Head of Chemical Theory and Computation Research Group

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  1. Published

    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/Magazine › Journal article › peer-review

  2. Published

    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/Magazine › Journal article › peer-review

  3. Published

    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/Magazine › Literature review › peer-review

  4. Published

    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/Magazine › Journal article › peer-review

  5. Published

    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/Magazine › Meeting abstract › peer-review

  6. Published

    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/Magazine › Journal article › peer-review

  7. Published

    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/Magazine › Journal article › peer-review

  8. Published

    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/Magazine › Journal article › peer-review

  9. Published

    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/Magazine › Meeting abstract › peer-review

  10. Published

    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/Magazine › Journal article › peer-review

  11. Published

    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/Magazine › Journal article › peer-review

  12. Published

    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/Magazine › Journal article › peer-review

  13. Published

    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/Magazine › Journal article › peer-review

  14. Published

    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/Magazine › Journal article › peer-review

  15. Published

    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/Magazine › Journal article › peer-review

  16. Published

    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/Magazine › Journal article › peer-review

  17. Published

    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/Magazine › Journal article › peer-review

  18. Published

    Solid-solid phase equilibria in the NaCl-KCl system

    Anwar, J., Leitold, C. & Peters, B., 14/04/2020, In: Journal of Chemical Physics. 152, 14, 10 p., 144109.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  19. Published

    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/Magazine › Journal article › peer-review

  20. Published

    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/Magazine › Journal article › peer-review

  21. Published

    Investigations on Anticancer Potentials by DNA Binding and Cytotoxicity Studies for Newly Synthesized and Characterized Imidazolidine and Thiazolidine-Based Isatin Derivatives

    Arshad, N., Mir, M. I., Perveen, F., Javed, A., Javaid, M., Saeed, A., Channar, P. A., Farooqi, S. I., Alkahtani, S. & Anwar, J., 6/01/2022, In: Molecules. 27, 2, 25 p., e354.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  22. Published

    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, Proceedings of the 14th Rapid Design, Prototyping and Manufacturing Conference. Rennie, A. & Bibb, R. (eds.). Loughborough: Lancaster University, p. 49-57 8 p.

    Research output: Contribution in Book/Report/Proceedings - With ISBN/ISSN › Conference contribution/Paper › peer-review

  23. Published

    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/Magazine › Journal article › peer-review

  24. Published

    Adaptive Materials: Utilising additive manufactured scaffolds to control self-organising material aggregation

    Blaney, A., Alexander, J., Dunn, N., Richards, D., Rennie, A. & Anwar, J., 2015.

    Research output: Contribution to conference - Without ISBN/ISSN › Conference paper › peer-review

  25. Published

    Coupling self-assembling materials with digital designs to grow adaptive structures

    Blaney, A., Alexander, J., Dunn, N., Richards, D., Doursat, R., Rennie, A. & Anwar, J., 2016.

    Research output: Contribution to conference - Without ISBN/ISSN › Conference paper › peer-review

  26. Published

    Conceptual, self-assembling graphene nanocontainers

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

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  27. Published

    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/Magazine › Journal article › peer-review

  28. Published

    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/Magazine › Journal article › peer-review

  29. E-pub ahead of print

    Solubility prediction for a soluble organic molecule via chemical potentials from density of states

    Boothroyd, S. & Anwar, J., 14/11/2019, (E-pub ahead of print) In: Journal of Chemical Physics. 151, 11 p., 184113.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  30. Published

    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/Magazine › Meeting abstract › peer-review

  31. Published

    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/Magazine › Journal article › peer-review

  32. Published

    Prediction of aqueous solubility of a strongly soluble solute from molecular simulation

    Carruthers, J., Ferrario, M. & Anwar, J., 28/07/2023, In: Journal of Chemical Physics. 159, 4, 044114.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  33. Published

    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/Magazine › Journal article › peer-review

  34. Published

    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/Magazine › Journal article › peer-review

  35. Published

    Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field

    D’Amore, L., Hahn, D. F., Dotson, D. L., Horton, J. T., Anwar, J., Craig, I., Fox, T., Gobbi, A., Lakkaraju, S. K., Lucas, X., Meier, K., Mobley, D. L., Narayanan, A., Schindler, C. E. M., Swope, W. C., in ’t Veld, P. J., Wagner, J., Xue, B. & Tresadern, G., 12/12/2022, In: Journal of Chemical Information and Modeling. 62, 23, p. 6094-6104 11 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  36. Published

    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/Magazine › Journal article › peer-review

  37. Published

    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/Magazine › Journal article › peer-review

  38. Published

    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/Magazine › Meeting abstract › peer-review

  39. Published

    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/Magazine › Journal article › peer-review

  40. Published

    CD-MOFs Crystal Transformation from Dense to Highly Porous Form for Efficient Drug Loading

    Ding, H., Wu, L., Guo, T., Zhang, Z., Garba, B. M., Gao, G., He, S., Zhang, W., Chen, Y., Lin, Y., Liu, H., Anwar, J. & Zhang, J., 3/07/2019, In: Crystal Growth and Design. 19, 7, p. 3888-3894 7 p.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  41. Published

    Interaction of gentamicin and gentamicin-AOT with poly-(lactide-co-glycolate) in a drug delivery system - density functional theory calculations and molecular dynamics simulation

    Duran, S., Anwar, J. & Moin, S. T., 31/03/2023, In: Biophysical chemistry. 294, 11 p., 106958.

    Research output: Contribution to Journal/Magazine › Journal article › peer-review

  42. Published

    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/Magazine › Journal article › peer-review

  43. Published

    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/Magazine › Journal article › peer-review

  44. Published

    The mutual interactions of the extracellular domains of tight junction proteins

    Fitsiou, E., Anwar, J. & Noro, M. G., 16/10/2017.

    Research output: Contribution to conference - Without ISBN/ISSN › Speech

  45. Published

    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/Magazine › Meeting abstract › peer-review

  46. Published

    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/Magazine › Meeting abstract › peer-review

  47. Published

    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/Magazine › Journal article › peer-review

  48. Published

    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/Magazine › Journal article › peer-review

  49. Published

    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/Magazine › Literature review › peer-review

  50. Published

    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/Magazine › Journal article › peer-review

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