ORCID Profile
0000-0002-7261-3645
Current Organisation
University of California, Irvine
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Publisher: Elsevier BV
Date: 08-2022
Publisher: Royal Society of Chemistry (RSC)
Date: 2021
DOI: 10.1039/D0CP06360F
Abstract: Hepatitis C virus (HCV) is a notorious member of the Flaviviridae family of enveloped, positive-strand RNA viruses.
Publisher: Elsevier BV
Date: 02-2020
DOI: 10.1016/J.ULTRAS.2019.106004
Abstract: In this paper, an ultrasonic tomography method based on acoustic multi-parameter full waveform inversion (FWI) is developed for high-resolution reconstructions of velocity and density in metal components. The challenging issue in multi-parameter FWI is to deal with the trade-off effects between different parameters of different natures. Moreover, different parameters have different orders of litudes in the wave-field which make the inversion ill-conditioned. The inverse Hessian has been shown to mitigate the coupling effects and rescale the litudes of different parameters, and then the reliable updates of different parameters are available. The simultaneous reconstructions of velocity and density by using the truncated Gauss-Newton method, in which the inverse Hessian can be considered through a matrix-free conjugate gradient solution of the Gauss-Newton normal equation, are investigated by simulation as well as experiment on the centred inclusions. The results show that this method can effectively alleviate the trade-off effects between velocity and density, and thus the velocity of the inclusion is accurately reconstructed and the reconstruction of the density is well achieved.
Publisher: Institute of Electrical and Electronics Engineers (IEEE)
Date: 2022
Publisher: Wiley
Date: 20-02-2020
Abstract: The present study reports the convenient synthesis, spectroscopic characterization, bio-assays and computational evaluation of a novel series of N-acyl-1H-imidazole-1-carbothioamides. The screened derivatives displayed excellent antioxidant activity, moderate antibacterial and antifungal potential. The screened derivatives were found to be highly biocompatible against hRBCs. Molecular docking ascertained the mechanism and mode of action towards the molecular target delineating that ligands and complexes were stabilized at the active site by electrostatic and hydrophobic forces in accordance to the corresponding experimental results. Docking simulation provided additional information about the possibilities of inhibitory potential of the compounds against RNA. Computational evaluation predicted that N-acyl-1H-imidazole-1-carbothioamides 5c and 5g can serve as potential surrogates for hit to lead generation and design of novel antioxidant and antibacterial agents.
Publisher: Elsevier BV
Date: 10-2019
Publisher: Springer Science and Business Media LLC
Date: 05-08-2021
DOI: 10.1038/S41467-021-25020-9
Abstract: G protein-coupled receptors (GPCRs) are the most common proteins targeted by approved drugs. A complete mechanistic elucidation of large-scale conformational transitions underlying the activation mechanisms of GPCRs is of critical importance for therapeutic drug development. Here, we apply a combined computational and experimental framework integrating extensive molecular dynamics simulations, Markov state models, site-directed mutagenesis, and conformational biosensors to investigate the conformational landscape of the angiotensin II (AngII) type 1 receptor (AT 1 receptor) — a prototypical class A GPCR—activation. Our findings suggest a synergistic transition mechanism for AT 1 receptor activation. A key intermediate state is identified in the activation pathway, which possesses a cryptic binding site within the intracellular region of the receptor. Mutation of this cryptic site prevents activation of the downstream G protein signaling and β-arrestin-mediated pathways by the endogenous AngII octapeptide agonist, suggesting an allosteric regulatory mechanism. Together, these findings provide a deeper understanding of AT 1 receptor activation at an atomic level and suggest avenues for the design of allosteric AT 1 receptor modulators with a broad range of applications in GPCR biology, biophysics, and medicinal chemistry.
Publisher: AIP Publishing
Date: 15-11-2016
DOI: 10.1063/1.4967790
Abstract: Ultrasonic guided waves are useful to assess the integrity of a structure from a remote location. Recently, tomography techniques have been developed to quantitatively estimate the thickness map of plate-like structures based on the dispersion characteristics of guided waves. In many applications only limited locations are available to place transducers. The missing viewing angles lead to artifacts which can degrade the image quality. To address this problem, this paper applies the regularization method to synthesize the missing components. The regularization technique is performed by an adaptive threshold approach to the limited view reconstruction. The effectiveness of this method combined with the full waveform inversion method is demonstrated by using numerical simulations as well as experiments on an irregularly shaped defect and two flat-bottom defects. The results indicate that the additional components obtained from the regularization method can significantly reduce the artifacts, leading to better reconstruction accuracy.
Publisher: Royal Society of Chemistry (RSC)
Date: 2021
DOI: 10.1039/D0SC05131D
Abstract: Using reversed allosteric communication, we performed MD simulations, MSMs, and mutagenesis experiments, to discover allosteric sites. It reproduced the known allosteric site for MDL-801 on Sirt6 and uncovered a novel cryptic allosteric Pocket X.
Publisher: Springer Science and Business Media LLC
Date: 21-04-2020
Publisher: DEStech Publications, Inc.
Date: 28-09-2017
No related grants have been discovered for Ashfaq ur Rehman.