Sunhwan Jo

TL;DR: This work outlines the recent developments in the CHARMM carbohydrate force field to treat glycoproteins and describes in detail the step-by-step procedures involved in building glycoprotein geometries using CHARMM-GUI Glycan Reader.

TL;DR: Computational methods for determining transmembrane helix orientations are discussed, and the distributions of VpuTM and WALP23 (a synthetic peptide) orientations from SSNMR-ED simulations are compared with those from MD simulations and semi-static/dynamic fitting models to illustrate that SSNRT-ED can be used as a general means to extract both membrane protein structure and dynamics from the SSN MR measurements.

TL;DR: Molecular docking of the bacterial LLO to a bacterial OST suggests that such orientations can enhance binding of LLOs to OST.

TL;DR: This work has performed NMR-restrained molecular dynamics simulations to refine the structure of the membrane-bound form of Pf1 coat protein in explicit lipid bilayers using the recently measured chemical shift anisotropy, dipolar coupling, and residual dipolars coupling data.

TL;DR: While more computationally demanding than available PPI docking technologies, it is anticipated that the SILCS‐PPI docking approach will offer an alternative methodology for improved evaluation of PPIs that could be used in a variety of fields from systems biology to excipient design for biologics‐based drugs.