Computational modeling of realistic cell membranes

SJ Marrink, V Corradi, PCT Souza, HI Ingolfsson… - Chemical …, 2019 - ACS Publications
Cell membranes contain a large variety of lipid types and are crowded with proteins,
endowing them with the plasticity needed to fulfill their key roles in cell functioning. The …

Converting nanotoxicity data to information using artificial intelligence and simulation

X Yan, T Yue, DA Winkler, Y Yin, H Zhu… - Chemical …, 2023 - ACS Publications
Decades of nanotoxicology research have generated extensive and diverse data sets.
However, data is not equal to information. The question is how to extract critical information …

[HTML][HTML] Structure of SARS-CoV-2 membrane protein essential for virus assembly

Z Zhang, N Nomura, Y Muramoto, T Ekimoto… - Nature …, 2022 - nature.com
The coronavirus membrane protein (M) is the most abundant viral structural protein and
plays a central role in virus assembly and morphogenesis. However, the process of M …

Molecular recognition of morphine and fentanyl by the human μ-opioid receptor

Y Zhuang, Y Wang, B He, X He, XE Zhou, S Guo… - Cell, 2022 - cell.com
Morphine and fentanyl are among the most used opioid drugs that confer analgesia and
unwanted side effects through both G protein and arrestin signaling pathways of μ-opioid …

Beyond shielding: the roles of glycans in the SARS-CoV-2 spike protein

L Casalino, Z Gaieb, JA Goldsmith, CK Hjorth… - ACS central …, 2020 - ACS Publications
The ongoing COVID-19 pandemic caused by severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2) has resulted in more than 28,000,000 infections and 900,000 …

Plasma membranes are asymmetric in lipid unsaturation, packing and protein shape

JH Lorent, KR Levental, L Ganesan… - Nature chemical …, 2020 - nature.com
A fundamental feature of cellular plasma membranes (PMs) is an asymmetric lipid
distribution between the bilayer leaflets. However, neither the detailed, comprehensive …

Structural insights into the lipid and ligand regulation of serotonin receptors

P Xu, S Huang, H Zhang, C Mao, XE Zhou, X Cheng… - Nature, 2021 - nature.com
Abstract Serotonin, or 5-hydroxytryptamine (5-HT), is an important neurotransmitter, that
activates the largest subtype family of G-protein-coupled receptors. Drugs that target 5 …

[HTML][HTML] CHARMM-GUI supports the Amber force fields

J Lee, M Hitzenberger, M Rieger, NR Kern… - The Journal of …, 2020 - pubs.aip.org
As part of our ongoing efforts to support diverse force fields and simulation programs in
CHARMM-GUI, this work presents the development of FF-Converter to prepare Amber …

[HTML][HTML] Structural insights into multiplexed pharmacological actions of tirzepatide and peptide 20 at the GIP, GLP-1 or glucagon receptors

F Zhao, Q Zhou, Z Cong, K Hang, X Zou… - Nature …, 2022 - nature.com
Glucose homeostasis, regulated by glucose-dependent insulinotropic polypeptide (GIP),
glucagon-like peptide-1 (GLP-1) and glucagon (GCG) is critical to human health. Several …

[HTML][HTML] SARS-CoV-2 nsp3 and nsp4 are minimal constituents of a pore spanning replication organelle

L Zimmermann, X Zhao, J Makroczyova… - Nature …, 2023 - nature.com
Coronavirus replication is associated with the remodeling of cellular membranes, resulting
in the formation of double-membrane vesicles (DMVs). A DMV-spanning pore was identified …