Sunhwan Jo

TL;DR: Recently, new modules have been integrated into CHARMM‐GUI, such as Glycolipid Modeler for generation of various glycolIPid structures, and LPS Modelerfor generation of lipopolysaccharide structures from various Gram‐negative bacteria.

TL;DR: Functionalities that have recently been integrated into CHARMM-GUI PDB Manipulator are described, such as ligand force field generation, incorporation of methanethiosulfonate spin labels and chemical modifiers, and substitution of amino acids with unnatural amino acids to be useful in advanced biomolecular modeling and simulation of proteins.

TL;DR: Glycan Reader greatly simplifies the reading of PDB structure files containing glycans and is linked to other functional modules in CHARMM‐GUI, allowing users to easily generate carbohydrate or glycop protein molecular simulation systems in solution or membrane environments and visualize the electrostatic potential on glycoprotein surfaces.

TL;DR: Simulation results show that increasing the LPS molecular length has an impact on LPS structure and dynamics and also on L PS bilayer properties, and terminal residues in a LPS bilayer are more flexible and extended along the membrane normal.

TL;DR: The design of a novel pyrrolopyrimidine-based scaffold for α-helix mimetics with increased conformational rigidity is reported, and a facile solid-phase synthetic route that is amenable to divergent synthesis of a large library is developed.