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A role for glycine in the gating of plant NMDA-like receptors.
TLDR
Evidence is provided indicating that glycine, and not glutamate, is likely to be the natural ligand for most plant GLR subunits, and suggest that the synergistic action of glutamate and glycine at NMDA-like receptors predates the divergence of plants and animals.
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PARP1-dependent recruitment of KDM4D histone demethylase to DNA damage sites promotes double-strand break repair
TLDR
A previously unrecognized role of KDM4D in the DNA damage response (DDR) is revealed, and the C-terminal region of K DM4D mediates its rapid recruitment to DNA damage sites, furthering the links between the cancer-relevant networks of epigenetic regulation and genome stability.
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Overcoming Chemical, Biological, and Computational Challenges in the Development of Inhibitors Targeting Protein-Protein Interactions
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Characterization and tissue‐specific expression of two lepidopteran farnesyl diphosphate synthase homologs: Implications for the biosynthesis of ethyl‐substituted juvenile hormones
TLDR
It is suggested that type‐II FPPS plays a leading role in lepidopteran JH biosynthesis in spite of its apparently more conventional catalytic cavity.
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Rational Approaches to Improving Selectivity in Drug Design
TLDR
This paper presents a meta-modelling system that automates the very labor-intensive and therefore time-heavy and expensive and therefore expensive and expensive process of manually programming the Schrödinger programming language.
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Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2
TLDR
These findings provide fresh insight into the catalytic mechanism of AURKA, and identify a key structural feature as the target for a new class of dual-mode AurKA inhibitors, with implications for the chemical biology and selective therapeutic targeting of structurally related kinases.
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Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance.
TLDR
Crystal structure analyses of four potent inhibitors revealed that carbonyl groups of the new P2 moieties promoting extensive hydrogen bond interactions with the invariant Asp29 residue of the protease can be utilized to design new PIs with enhanced enzyme inhibitory and antiviral potencies.
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Structural analysis of experimental drugs binding to the SARS-CoV-2 target TMPRSS2
  • D. Huggins
  • Biology, Chemistry
    Journal of Molecular Graphics and Modelling
  • 11 August 2020
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Thermodynamic Properties of Water Molecules at a Protein–Protein Interaction Surface
TLDR
The results identify a correlation between the predicted entropy of water molecules at a given site and the solvent-accessible surface area and suggest that correlations between water molecules only need to be considered for water molecules separated by less than 3.2 Å.
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Correlations in liquid water for the TIP3P-Ewald, TIP4P-2005, TIP5P-Ewald, and SWM4-NDP models.
  • D. Huggins
  • Chemistry
    The Journal of chemical physics
  • 14 February 2012
TLDR
All four water models perform very well in predicting the radial distribution functions, with the TIP5P-Ewald model providing the best match to the experimental data, and the relative angular distribution functions of the four models reveal notable differences.
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