Search Results - "Husseini, Fouad S"

Simulation of Two-Dimensional Infrared Spectroscopy of Peptides Using Localized Normal Modes by Hanson-Heine, Magnus W. D, Husseini, Fouad S, Hirst, Jonathan D, Besley, Nicholas A

“…Nonlinear two-dimensional infrared spectroscopy (2DIR) is most commonly simulated within the framework of the exciton method. The key parameters for these…”
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Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A 2A Receptor Binders by Potterton, Andrew, Husseini, Fouad S, Southey, Michelle W Y, Bodkin, Mike J, Heifetz, Alexander, Coveney, Peter V, Townsend-Nicholson, Andrea

“…Drug-target residence time, the length of time for which a small molecule stays bound to its receptor target, has increasingly become a key property for…”
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Computing infrared spectra of proteins using the exciton model by Husseini, Fouad S., Robinson, David, Hunt, Neil T., Parker, Anthony W., Hirst, Jonathan D.

“…The ability to compute from first principles the infrared spectrum of a protein in solution phase representing a biological system would provide a useful…”
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Hit-to-lead and lead optimization binding free energy calculations for G protein-coupled receptors by Wan, Shunzhou, Potterton, Andrew, Husseini, Fouad S, Wright, David W, Heifetz, Alexander, Malawski, Maciej, Townsend-Nicholson, Andrea, Coveney, Peter V

“…We apply the hit-to-lead ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent) and lead-optimization TIES (thermodynamic…”
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Examining the role of protein structural dynamics in drug resistance in Mycobacterium tuberculosis by Shaw, Daniel J, Hill, Rachel E, Simpson, Niall, Husseini, Fouad S, Robb, Kirsty, Greetham, Gregory M, Towrie, Michael, Parker, Anthony W, Robinson, David, Hirst, Jonathan D, Hoskisson, Paul A, Hunt, Neil T

“…Antimicrobial resistance represents a growing global health problem. The emergence of novel resistance mechanisms necessitates the development of alternative…”
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Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A2A Receptor Binders by Potterton, Andrew, Husseini, Fouad S, Southey, Michelle W. Y, Bodkin, Mike J, Heifetz, Alexander, Coveney, Peter V, Townsend-Nicholson, Andrea

“…Drug-target residence time, the length of time for which a small molecule stays bound to its receptor target, has increasingly become a key property for…”
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Examining the role of protein structural dynamics in drug resistance in Mycobacterium tuberculosisElectronic supplementary information (ESI) available. See DOI: 10.1039/c7sc03336b by Shaw, Daniel J, Hill, Rachel E, Simpson, Niall, Husseini, Fouad S, Robb, Kirsty, Greetham, Gregory M, Towrie, Michael, Parker, Anthony W, Robinson, David, Hirst, Jonathan D, Hoskisson, Paul A, Hunt, Neil T

“…Antimicrobial resistance represents a growing global health problem. The emergence of novel resistance mechanisms necessitates the development of alternative…”
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Examining the role of protein structural dynamics in drug resistance in Mycobacterium tuberculosis† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc03336b by Shaw, Daniel J., Hill, Rachel E., Simpson, Niall, Husseini, Fouad S., Robb, Kirsty, Greetham, Gregory M., Towrie, Michael, Parker, Anthony W., Robinson, David, Hirst, Jonathan D., Hoskisson, Paul A., Hunt, Neil T.

“…2D-IR spectroscopy reveals a role for protein structural dynamics in antimicrobial-resistance. Antimicrobial resistance represents a growing global health…”
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