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Showing results for amino hassanali
Your search for Amina Hassanali retrieved no results
Solvation thermodynamics from cavity shapes of amino acids.
Azizi K, Laio A, Hassanali A. Azizi K, et al. PNAS Nexus. 2023 Jul 26;2(8):pgad239. doi: 10.1093/pnasnexus/pgad239. eCollection 2023 Aug. PNAS Nexus. 2023. PMID: 37545648 Free PMC article.
In this work, we challenge this picture, demonstrating by molecular dynamics simulations that the cavities surrounding the 20 amino acids deviate significantly from the molecular surface. Strikingly, the shape of the cavity alone can be used to predict the solvation free e …
In this work, we challenge this picture, demonstrating by molecular dynamics simulations that the cavities surrounding the 20 amino a …
LY-CoV1404 (bebtelovimab) potently neutralizes SARS-CoV-2 variants.
Westendorf K, Žentelis S, Wang L, Foster D, Vaillancourt P, Wiggin M, Lovett E, van der Lee R, Hendle J, Pustilnik A, Sauder JM, Kraft L, Hwang Y, Siegel RW, Chen J, Heinz BA, Higgs RE, Kallewaard NL, Jepson K, Goya R, Smith MA, Collins DW, Pellacani D, Xiang P, de Puyraimond V, Ricicova M, Devorkin L, Pritchard C, O'Neill A, Dalal K, Panwar P, Dhupar H, Garces FA, Cohen CA, Dye JM, Huie KE, Badger CV, Kobasa D, Audet J, Freitas JJ, Hassanali S, Hughes I, Munoz L, Palma HC, Ramamurthy B, Cross RW, Geisbert TW, Menacherry V, Lokugamage K, Borisevich V, Lanz I, Anderson L, Sipahimalani P, Corbett KS, Yang ES, Zhang Y, Shi W, Zhou T, Choe M, Misasi J, Kwong PD, Sullivan NJ, Graham BS, Fernandez TL, Hansen CL, Falconer E, Mascola JR, Jones BE, Barnhart BC. Westendorf K, et al. bioRxiv [Preprint]. 2022 Mar 24:2021.04.30.442182. doi: 10.1101/2021.04.30.442182. bioRxiv. 2022. PMID: 33972947 Free PMC article. Updated. Preprint.
Notably, the binding and neutralizing activity of LY-CoV1404 is unaffected by the most common mutations at these positions (N439K and N501Y). The breadth of reactivity to amino acid substitutions present among current VOC together with broad and potent neutralizing activit …
Notably, the binding and neutralizing activity of LY-CoV1404 is unaffected by the most common mutations at these positions (N439K and N501Y) …
Learning the Hydrophobic, Hydrophilic, and Aromatic Character of Amino Acids from Thermal Relaxation and Interfacial Thermal Conductance.
Hamzi H, Rajabpour A, Roldán É, Hassanali A. Hamzi H, et al. J Phys Chem B. 2022 Jan 27;126(3):670-678. doi: 10.1021/acs.jpcb.1c07628. Epub 2022 Jan 11. J Phys Chem B. 2022. PMID: 35015542
By modeling the thermal relaxation process, the relaxation times of the amino acids in water occurs over a time scale covering 2-5 ps. For the hydrophobic amino acids, the relaxation time is controlled by the size of the hydrocarbon side chain, while for hydrophilic …
By modeling the thermal relaxation process, the relaxation times of the amino acids in water occurs over a time scale covering 2-5 ps …
On-off transition and ultrafast decay of amino acid luminescence driven by modulation of supramolecular packing.
Arnon ZA, Kreiser T, Yakimov B, Brown N, Aizen R, Shaham-Niv S, Makam P, Qaisrani MN, Poli E, Ruggiero A, Slutsky I, Hassanali A, Shirshin E, Levy D, Gazit E. Arnon ZA, et al. iScience. 2021 Jun 12;24(7):102695. doi: 10.1016/j.isci.2021.102695. eCollection 2021 Jul 23. iScience. 2021. PMID: 34258546 Free PMC article.
However, the physical basis for this phenomenon is still elusive. Here, we systematically examine all coded amino acids to provide non-biased empirical insights. Several amino acids, including non-aromatic, show intense visible luminescence. ...
However, the physical basis for this phenomenon is still elusive. Here, we systematically examine all coded amino acids to provide no …
Short hydrogen bonds enhance nonaromatic protein-related fluorescence.
Stephens AD, Qaisrani MN, Ruggiero MT, Díaz Mirón G, Morzan UN, González Lebrero MC, Jones STE, Poli E, Bond AD, Woodhams PJ, Kleist EM, Grisanti L, Gebauer R, Zeitler JA, Credgington D, Hassanali A, Kaminski Schierle GS. Stephens AD, et al. Proc Natl Acad Sci U S A. 2021 May 25;118(21):e2020389118. doi: 10.1073/pnas.2020389118. Proc Natl Acad Sci U S A. 2021. PMID: 34001606 Free PMC article.
Here, by employing a combined experimental and computational approach, we show that specific hydrogen bond networks can significantly affect fluorescence. In particular, we reveal that the single amino acid L-glutamine, by undergoing a chemical transformation leading to th …
Here, by employing a combined experimental and computational approach, we show that specific hydrogen bond networks can significantly affect …
Quantum mechanical effects in zwitterionic amino acids: The case of proline, hydroxyproline, and alanine in water.
Ulman K, Busch S, Hassanali AA. Ulman K, et al. J Chem Phys. 2018 Jun 14;148(22):222826. doi: 10.1063/1.5008665. J Chem Phys. 2018. PMID: 29907069
In this work, we use ab initio molecular dynamics simulations to elucidate the electronic properties of three hydrated zwitterionic amino acids, namely proline, hydroxyproline, and alanine, the former two forming an important constituent of collagen. In all three systems, …
In this work, we use ab initio molecular dynamics simulations to elucidate the electronic properties of three hydrated zwitterionic amino …
Examining the origins of observed terahertz modes from an optically pumped atomistic model protein in aqueous solution.
Azizi K, Gori M, Morzan U, Hassanali A, Kurian P. Azizi K, et al. PNAS Nexus. 2023 Aug 9;2(8):pgad257. doi: 10.1093/pnasnexus/pgad257. eCollection 2023 Aug. PNAS Nexus. 2023. PMID: 37575674 Free PMC article.
Using information theory techniques, we show that these excitations can give rise to a multiscale response involving two optically excited chromophores (tryptophans), other amino acids in the protein, ions, and water. Our results motivate new experiments and fully nonequil …
Using information theory techniques, we show that these excitations can give rise to a multiscale response involving two optically excited c …
Comprehensive mutagenesis identifies the peptide repertoire of a p53 T-cell receptor mimic antibody that displays no toxicity in mice transgenic for human HLA-A*0201.
Trenevska I, Anderson AP, Bentley C, Hassanali T, Wiblin S, Maguire S, Pezzella F, Banham AH, Li D. Trenevska I, et al. PLoS One. 2021 Apr 9;16(4):e0249967. doi: 10.1371/journal.pone.0249967. eCollection 2021. PLoS One. 2021. PMID: 33836029 Free PMC article.
Antibody binding absolutely required the N-terminal arginine residue, while amino acids in the center of the peptide contributed little to specificity. ...
Antibody binding absolutely required the N-terminal arginine residue, while amino acids in the center of the peptide contributed litt …
Mediation of Potato-Potato Cyst Nematode, G. rostochiensis Interaction by Specific Root Exudate Compounds.
Ochola J, Cortada L, Ng'ang'a M, Hassanali A, Coyne D, Torto B. Ochola J, et al. Front Plant Sci. 2020 Jun 10;11:649. doi: 10.3389/fpls.2020.00649. eCollection 2020. Front Plant Sci. 2020. PMID: 32587595 Free PMC article.
Here, we evaluated the influence of eight compounds identified by LC-QqQ-MS in the root exudate of potato on the hatching response of the PCN, Globodera rostochiensis at varying doses. The eight compounds included the amino acids tyrosine, tryptophan and phenylalanine; phy …
Here, we evaluated the influence of eight compounds identified by LC-QqQ-MS in the root exudate of potato on the hatching response of the PC …
Toward Understanding Optical Properties of Amyloids: A Reaction Path and Nonadiabatic Dynamics Study.
Grisanti L, Sapunar M, Hassanali A, Došlić N. Grisanti L, et al. J Am Chem Soc. 2020 Oct 21;142(42):18042-18049. doi: 10.1021/jacs.0c07134. Epub 2020 Oct 8. J Am Chem Soc. 2020. PMID: 32966740
In particular, the photophysical mechanisms leading to near-UV excitation and characteristic blue-green luminescence in amyloid systems devoid of aromatic amino acids have not been resolved. We use ab initio static calculations and nonadiabatic dynamics simulations to stud …
In particular, the photophysical mechanisms leading to near-UV excitation and characteristic blue-green luminescence in amyloid systems devo …
18 results