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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

    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

  2. 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

  3. 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

  4. 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

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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

  16. 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

  17. 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

  18. 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

  19. 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

  20. 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

  21. 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

  22. 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

  23. 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

  24. 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

  25. 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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