Gaussian accelerated molecular dynamics: Principles and applications

J Wang, PR Arantes, A Bhattarai… - Wiley …, 2021 - Wiley Online Library
Gaussian accelerated molecular dynamics (GaMD) is a robust computational method for
simultaneous unconstrained enhanced sampling and free energy calculations of …

Challenges and opportunities in cryo-EM single-particle analysis

D Lyumkis - Journal of Biological Chemistry, 2019 - ASBMB
Cryogenic electron microscopy (cryo-EM) enables structure determination of
macromolecular objects and their assemblies. Although the techniques have been …

A wheat resistosome defines common principles of immune receptor channels

A Förderer, E Li, AW Lawson, Y Deng, Y Sun… - Nature, 2022 - nature.com
Plant intracellular nucleotide-binding leucine-rich repeat receptors (NLRs) detect pathogen
effectors to trigger immune responses. Indirect recognition of a pathogen effector by the …

Structures and distributions of SARS-CoV-2 spike proteins on intact virions

Z Ke, J Oton, K Qu, M Cortese, V Zila, L McKeane… - Nature, 2020 - nature.com
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virions are surrounded by
a lipid bilayer from which spike (S) protein trimers protrude. Heavily glycosylated S trimers …

Direct pathogen-induced assembly of an NLR immune receptor complex to form a holoenzyme

S Ma, D Lapin, LI Liu, Y Sun, W Song, X Zhang… - Science, 2020 - science.org
INTRODUCTION Discrimination of self from nonself is pivotal for cellular organisms, as it
allows the perception of pathogenic invaders that might otherwise multiply unchecked and …

Structure of Hsp90–Hsp70–Hop–GR reveals the Hsp90 client-loading mechanism

RYR Wang, CM Noddings, E Kirschke, AG Myasnikov… - Nature, 2022 - nature.com
Maintaining a healthy proteome is fundamental for the survival of all organisms. Integral to
this are Hsp90 and Hsp70, molecular chaperones that together facilitate the folding …

Shared structural mechanisms of general anaesthetics and benzodiazepines

JJ Kim, A Gharpure, J Teng, Y Zhuang, RJ Howard… - Nature, 2020 - nature.com
Most general anaesthetics and classical benzodiazepine drugs act through positive
modulation of γ-aminobutyric acid type A (GABAA) receptors to dampen neuronal activity in …

New tools for automated high-resolution cryo-EM structure determination in RELION-3

J Zivanov, T Nakane, BO Forsberg, D Kimanius… - elife, 2018 - elifesciences.org
Here, we describe the third major release of RELION. CPU-based vector acceleration has
been added in addition to GPU support, which provides flexibility in use of resources and …

Structural basis of STING binding with and phosphorylation by TBK1

C Zhang, G Shang, X Gui, X Zhang, X Bai, ZJ Chen - Nature, 2019 - nature.com
The invasion of mammalian cytoplasm by microbial DNA from infectious pathogens or by
self DNA from the nucleus or mitochondria represents a danger signal that alerts the host …

Cryo-EM structures of STING reveal its mechanism of activation by cyclic GMP–AMP

G Shang, C Zhang, ZJ Chen, X Bai, X Zhang - Nature, 2019 - nature.com
Infections by pathogens that contain DNA trigger the production of type-I interferons and
inflammatory cytokines through cyclic GMP–AMP synthase, which produces 2′ 3′-cyclic …