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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

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