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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. 2023
  2. 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

  3. 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

  4. 2022
  5. 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

  6. Published

    Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale

    Horton, J. T., Boothroyd, S., Wagner, J., Mitchell, J. A., Gokey, T., Dotson, D. L., Behara, P. K., Ramaswamy, V. K., Mackey, M., Chodera, J. D., Anwar, J., Mobley, D. L. & Cole, D. J., 28/11/2022, In: Journal of Chemical Information and Modeling. 62, 22, p. 5622-5633 12 p.

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

  7. Published

    Toward the Noninvasive Diagnosis of Alzheimer’s Disease: Molecular Basis for the Specificity of Curcumin for Fibrillar Amyloid-β

    Khurshid, B., Rehman, A. U., Muhammad, S., Wadood, A. & Anwar, J., 28/06/2022, In: ACS Omega. 7, 25, p. 22032-22038 7 p.

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

  8. Published

    Heparin-Assisted Amyloidogenesis Uncovered through Molecular Dynamics Simulations

    Khurshid, B., Rehman, A. U., Luo, R., Khan, A., Wadood, A. & Anwar, J., 3/05/2022, In: ACS Omega. 7, 17, p. 15132-15144 13 p.

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

  9. Published

    Investigating effect of mutation on structure and function of G6PD enzyme: a comparative molecular dynamics simulation study

    Rani, S., Malik, F. P., Anwar, J. & Zafar Paracha, R., 29/03/2022, In: Peerj. 10, 32 p., e12984.

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

  10. 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

  11. 2021
  12. Published

    Quantum chemistry common driver and databases (qcdb) and quantum chemistry engine (qce ngine): Automation and interoperability among computational chemistry programs

    Smith, D. G. A., Lolinco, A. T., Glick, Z. L., Lee, J., Alenaizan, A., Barnes, T. A., Borca, C. H., Di Remigio, R., Dotson, D. L., Ehlert, S., Heide, A. G., Herbst, M. F., Hermann, J., Hicks, C. B., Horton, J. T., Hurtado, A. G., Kraus, P., Kruse, H., Lee, S. J. R., Misiewicz, J. P., & 28 othersNaden, L. N., Ramezanghorbani, F., Scheurer, M., Schriber, J. B., Simmonett, A. C., Steinmetzer, J., Wagner, J. R., Ward, L., Welborn, M., Altarawy, D., Anwar, J., Chodera, J. D., Dreuw, A., Kulik, H. J., Liu, F., Martínez, T. J., Matthews, D. A., Schaefer H.F., III., Šponer, J., Turney, J. M., Wang, L-P., De Silva, N., King, R. A., Stanton, J. F., Gordon, M. S., Windus, T. L., Sherrill, C. D. & Burns, L. A., 28/11/2021, In: Journal of Chemical Physics. 155, 20, 22 p., 204801.

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

  13. Published

    Contemporary systematics of vadose zone nitrate capture by speleothem carbonate

    Wynn, P. M., Ambler, S., Grefe, I., Soto, D. X., Surridge, B. W. J., Gabitov, R. I., Barker, P. A., Anwar, J., Quin, A., Pereira, M. G. & Grant, H. K., 20/06/2021, In: Chemical Geology. 571, 14 p., 120172.

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

  14. Published

    Free energies of crystals computed using Einstein crystal with fixed center of mass and differing spring constants

    Khanna, V., Anwar, J., Frenkel, D., Doherty, M. F. & Peters, B., 28/04/2021, In: Journal of Chemical Physics. 154, 16, 8 p., 164509.

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

  15. 2020
  16. 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

  17. 2019
  18. 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

  19. 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

  20. 2018
  21. 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

  22. 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

  23. Published

    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/Magazine › Journal article › peer-review

  24. 2017
  25. 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

  26. 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

  27. 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

  28. 2016
  29. Published

    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/Magazine › Journal article › peer-review

  30. 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

  31. 2015
  32. 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

  33. 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

  34. 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

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