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Unraveling the roles of aromatic cluster side-chain interactions on the structural stability and functional significance of psychrophilic Sphingomonas sp. glutaredoxin 3
published 31 Aug 2023
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Molecular dynamics study on the strengthening behavior of Delta and Omicron SARS-CoV-2 spike RBD improved receptor-binding affinity
published 17 Nov 2022
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Structure-based 3D-Pharmacophore modeling to discover novel interleukin 6 inhibitors: An in silico screening, molecular dynamics simulations and binding free energy calculations
published 06 Apr 2022
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Human IL-2Rɑ subunit binding modulation of IL-2 through a decline in electrostatic interactions: A computational and experimental approach
published 25 Feb 2022
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Identifying key determinants and dynamics of SARS-CoV-2/ACE2 tight interaction
published 28 Sep 2021
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iBRAB: In silico based-designed broad-spectrum Fab against H1N1 influenza A virus
published 31 Dec 2020
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αIIbβ3 variants in ten families with autosomal dominant macrothrombocytopenia: Expanding the mutational and clinical spectrum
published 04 Dec 2020
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The role of disulfide bonds in a Solanum tuberosum saposin-like protein investigated using molecular dynamics
published 25 Aug 2020
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Molecular interactions between monoclonal oligomer-specific antibody 5E3 and its amyloid beta cognates
published 29 May 2020
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Crystal structure of Thermus thermophilus methylenetetrahydrofolate dehydrogenase and determinants of thermostability
published 13 May 2020
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Systematic analysis of the binding behaviour of UHRF1 towards different methyl- and carboxylcytosine modification patterns at CpG dyads
published 21 Feb 2020
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Fragment-based design of small molecule PCSK9 inhibitors using simulated annealing of chemical potential simulations
published 05 Dec 2019
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Phosphorylation-dependent activity-based conformational changes in P21-activated kinase family members and screening of novel ATP competitive inhibitors
published 18 Nov 2019
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