The application of all‐atom force fields (and explicit or implicit solvent models) to protein
homology‐modeling tasks such as side‐chain and loop prediction remains challenging both …

Although cancer is a diverse set of diseases, cancer cells share a number of adaptive
hallmarks. Dysregulated pH is emerging as a hallmark of cancer because cancers show a '…

We present a novel protein−ligand docking method that accurately accounts for both ligand
and receptor flexibility by iteratively combining rigid receptor docking (Glide) with protein …

The role of crystal packing in determining the observed conformations of amino acid side-chains
in protein crystals is investigated by (1) analysis of a database of proteins that have …

As organelles of the innate immune system, inflammasomes activate caspase-1 and other
inflammatory caspases that cleave gasdermin D (GSDMD). Caspase-1 also cleaves inactive …

Reversible posttranslational modifications are emerging as critical regulators of mitochondrial
proteins and metabolism. Here, we use a label-free quantitative proteomic approach to …

The mitochondrial sirtuin SIRT3 regulates metabolic homeostasis during fasting and calorie
restriction. We identified mitochondrial 3-hydroxy-3-methylglutaryl CoA synthase 2 (HMGCS2…

Little is known about the effect of conformation on passive membrane diffusion rates in small
molecules. Evidence suggests that intramolecular hydrogen bonding may play a role by …

We report an atomistic physical model for the passive membrane permeability of cyclic peptides.
The computational modeling was performed in advance of the experiments and did not …

Backbone N-methylation is common among peptide natural products and has a substantial
impact on both the physical properties and the conformational states of cyclic peptides. …