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A glycan gate controls opening of the SARS-CoV-2 spike protein. Nat Chem. 2021 Aug 19.
Sztain T, Ahn SH, Bogetti AT, Casalino L, Goldsmith JA, Seitz E, McCool RS, Kearns FL, Acosta-Reyes F, Maji S, Mashayekhi G, McCammon JA, Ourmazd A, Frank J, McLellan JS, Chong LT, Amaro RE. PMID: 34413500.
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2 Fields:
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Decoding allosteric regulation by the acyl carrier protein. Proc Natl Acad Sci U S A. 2021 Apr 20; 118(16).
Sztain T, Bartholow TG, Lee DJ, Casalino L, Mitchell A, Young MA, Wang J, McCammon JA, Burkart MD. PMID: 33846262.
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The flexibility of ACE2 in the context of SARS-CoV-2 infection. Biophys J. 2021 03 16; 120(6):1072-1084.
Barros EP, Casalino L, Gaieb Z, Dommer AC, Wang Y, Fallon L, Raguette L, Belfon K, Simmerling C, Amaro RE. PMID: 33189680.
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16 Fields:
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HumansCells
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Catalytic Mechanism of Non-Target DNA Cleavage in CRISPR-Cas9 Revealed by Ab Initio Molecular Dynamics. ACS Catal. 2020 Nov 20; 10(22):13596-13605.
Casalino L, Nierzwicki L, Jinek M, Palermo G. PMID: 33520346.
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Multiscale Simulations Examining Glycan Shield Effects on Drug Binding to Influenza Neuraminidase. Biophys J. 2020 12 01; 119(11):2275-2289.
Seitz C, Casalino L, Konecny R, Huber G, Amaro RE, McCammon JA. PMID: 33130120.
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Cells
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Beyond Shielding: The Roles of Glycans in the SARS-CoV-2 Spike Protein. ACS Cent Sci. 2020 Oct 28; 6(10):1722-1734.
Casalino L, Gaieb Z, Goldsmith JA, Hjorth CK, Dommer AC, Harbison AM, Fogarty CA, Barros EP, Taylor BC, McLellan JS, Fadda E, Amaro RE. PMID: 33140034.
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Beyond Shielding: The Roles of Glycans in SARS-CoV-2 Spike Protein. bioRxiv. 2020 Sep 04.
Casalino L, Gaieb Z, Goldsmith JA, Hjorth CK, Dommer AC, Harbison AM, Fogarty CA, Barros EP, Taylor BC, McLellan JS, Fadda E, Amaro RE. PMID: 32577644.
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Unraveling the Molecular Mechanism of Pre-mRNA Splicing From Multi-Scale Simulations. Front Mol Biosci. 2019; 6:62.
Casalino L, Magistrato A. PMID: 31448284.
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Can multiscale simulations unravel the function of metallo-enzymes to improve knowledge-based drug discovery? Future Med Chem. 2019 04; 11(7):771-791.
Sgrignani J, Casalino L, Doro F, Spinello A, Magistrato A. PMID: 30938544.
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2 Fields:
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Cells
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Human Influenza A Virus Hemagglutinin Glycan Evolution Follows a Temporal Pattern to a Glycan Limit. mBio. 2019 04 02; 10(2).
Altman MO, Angel M, Košík I, Trovão NS, Zost SJ, Gibbs JS, Casalino L, Amaro RE, Hensley SE, Nelson MI, Yewdell JW. PMID: 30940704.
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23 Fields:
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HumansCells
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Understanding the mechanistic basis of non-coding RNA through molecular dynamics simulations. J Struct Biol. 2019 06 01; 206(3):267-279.
Palermo G, Casalino L, Magistrato A, Andrew McCammon J. PMID: 30880083.
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8 Fields:
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HumansCells
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A Dehydrogenase Dual Hydrogen Abstraction Mechanism Promotes Estrogen Biosynthesis: Can We Expand the Functional Annotation of the Aromatase Enzyme? Chemistry. 2018 Jul 25; 24(42):10840-10849.
Spinello A, Pavlin M, Casalino L, Magistrato A. PMID: 29770981.
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5 Fields:
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HumansCells
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All-atom simulations disentangle the functional dynamics underlying gene maturation in the intron lariat spliceosome. Proc Natl Acad Sci U S A. 2018 06 26; 115(26):6584-6589.
Casalino L, Palermo G, Spinello A, Rothlisberger U, Magistrato A. PMID: 29891649.
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19 Fields:
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AnimalsCells
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Development of Site-Specific Mg(2+)-RNA Force Field Parameters: A Dream or Reality? Guidelines from Combined Molecular Dynamics and Quantum Mechanics Simulations. J Chem Theory Comput. 2017 01 10; 13(1):340-352.
Casalino L, Palermo G, Abdurakhmonova N, Rothlisberger U, Magistrato A. PMID: 28001405.
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13 Fields:
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Cells