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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. 2010
  2. 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

  3. 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

  4. 2009
  5. 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

  6. 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

  7. 2008
  8. 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

  9. Published

    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/Magazine › Journal article › peer-review

  10. Published

    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/Magazine › Journal article › peer-review

  11. 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

  12. 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

  13. Published

    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/Magazine › Journal article › peer-review

  14. 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

  15. 2007
  16. Published

    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/Magazine › Journal article › peer-review

  17. Published

    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/Magazine › Journal article › peer-review

  18. Published

    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/Magazine › Journal article › peer-review

  19. Published

    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/Magazine › Journal article › peer-review

  20. 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

  21. 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

  22. 2006
  23. Published

    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/Magazine › Journal article › peer-review

  24. Published

    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/Magazine › Meeting abstract › peer-review

  25. 2005
  26. Published

    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., ARTN 224117.

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

  27. Published

    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, Mechanical properties of bioinspired and biological materials: symposium held November29-December 2, 2004, Boston, Massachusetts, U.S.A. Viney, C., Katti, K., Ulm, F. J. & Hellmich, C. (eds.). Warrendale Pa.: Materials Research Society, p. 167-172 6 p. (MATERIALS RESEARCH SOCIETY SYMPOSIUM PROCEEDINGS; vol. 844).

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

  28. 2004
  29. 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

  30. Published

    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/Magazine › Meeting abstract › peer-review

  31. Published

    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.

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

  32. 2003
  33. Published

    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.

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

  34. Published

    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.

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

  35. Published

    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.

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

  36. 2001
  37. Published

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

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

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

  38. 1999
  39. Published

    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/Magazine › Journal article › peer-review

  40. Published

    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.

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

  41. 1998
  42. 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

  43. Published

    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.

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

  44. Published

    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.

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

  45. 1996
  46. 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

  47. Published

    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.

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

  48. 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

  49. Published

    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.

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

  50. Published

    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/Magazine › Journal article › peer-review

  51. Published

    A kinetic study of the B1-B2 phase transition of rubidium iodide as a function of pressure

    RezaiFard, A., Anwar, J. & Clark, S., 1996, European powder diffraction, EPDIC IV: proceedings of the Fourth European Powder Diffraction Conference, held in Chester, England, July 1995 /. Cernik, R., Delhez, R. & Mittemeijer, E. (eds.). ZURICH-UETIKON: TRANSTEC PUBLICATIONS LTD, p. 375-381 7 p. (MATERIALS SCIENCE FORUM; vol. 228).

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

  52. 1995
  53. Published

    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.

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

  54. 1993
  55. Published

    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/Magazine › Journal article › peer-review

  56. 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

  57. 1992
  58. 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

  59. 1990
  60. 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

  61. 1989
  62. 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

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