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Molecular Dynamics Simulations Suggest Ligand’s Binding to Nicotinamidase/Pyrazinamidase
The research on the binding process of ligand to pyrazinamidase (PncA) is crucial for elucidating the inherent relationship between resistance of Mycobacterium tuberculosis and PncA’s activity. InExpand
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Inhibition of bromodomain‐containing protein 4 ameliorates oxidative stress–mediated apoptosis and cartilage matrix degeneration through activation of NF‐E2–related factor 2‐heme oxygenase‐1
During the progression of osteoarthritis, dysregulation of extracellular matrix (ECM) anabolism, abnormal generation of reactive oxygen species, and proteolytic enzymes have been shown to accelerateExpand
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The role of glycine residues at the C-terminal peptide segment in antinociceptive activity: a molecular dynamics simulation
Elucidating structural determinants in the functional regions of toxins can provide useful knowledge for designing novel analgesic peptides. Glycine residues at the C-terminal region of theExpand
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A molecular dynamics investigation into the mechanisms of alectinib resistance of three ALK mutants
Alectinib, a highly selective next‐genetation anaplastic lymphoma kinase (ALK) inhibitor, has demonstrated promising antitumor activity in patients with ALK‐positive non‐small cell lung carcinomasExpand
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Theoretical investigation of triphenylamine-based sensitizers with different π-spacers for DSSC.
The molecular geometries, electronic structures, and absorption spectra of two organic dyes, 3-(5-(4-(IDB)phenyl)thiophene-2-yl)-2-cyanoacrylic acid (IDB-1), and 3-(5-(4-(IDB)styryl)Expand
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Electronic structures and spectroscopic properties of mono- and binuclear d(8) complexes: a theoretical exploration on promising phosphorescent materials.
The structures of trans-[M(2)(CN)(4)(PH(2)CH(2)PH(2))(2)] (M = Pt (1), Pd (2), and Ni (3)), trans-[Pt(2)X(4)(PH(2)CH(2)PH(2))(2)] (X = Cl (4) and Br (5)), and trans-[M(CN)(2)(PH(3))(2)] (M = Pt (6),Expand
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Theoretical study on hydrogen storage capacity of expanded h-BN systems
Abstract In this work, the hydrogen storage capacity of the expanded hexagonal Boron Nitride (eh-BN) systems has been presented. We have employed a new equation of state (EOS) for hydrogen gas toExpand
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Theoretical studies on structures and spectroscopic properties of bis-cyclometalated iridium complexes [Ir(ppy)2X2]−
Abstract The electronic structures and spectroscopic properties of a series of mixed bis-cyclometalated iridium(III) complexes [Ir(ppy) 2 X 2 ] − (X = CN, 1 ; X = NCS, 2 ; X = NCO, 3 ; ppy =Expand
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Constant pH molecular dynamics (CpHMD) and molecular docking studies of CquiOBP1 pH-induced ligand releasing mechanism
The odorant binding protein of Culex quinquefasciatus (CquiOBP1), expressed on the insect antenna, is crucial for the investigation of trapping baited with oviposition semi-chemicals and controllingExpand
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DFT and TD-DFT study on the electronic structures and phosphorescent properties of 6-phenyl-2,2'-bipyridine tridentate iridium(III) complexes and their isomer.
We report a theoretical study on three tridentate Ir(III) complexes for organic light-emitting diode (OLED) applications. The geometries, electronic structures, emission properties, and quantumExpand
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