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 …

Emerging diversity in lipid–protein interactions

V Corradi, BI Sejdiu, H Mesa-Galloso… - Chemical …, 2019 - ACS Publications
Membrane lipids interact with proteins in a variety of ways, ranging from providing a stable
membrane environment for proteins to being embedded in to detailed roles in complicated …

[HTML][HTML] Psychedelics promote plasticity by directly binding to BDNF receptor TrkB

R Moliner, M Girych, CA Brunello, V Kovaleva… - Nature …, 2023 - nature.com
Psychedelics produce fast and persistent antidepressant effects and induce neuroplasticity
resembling the effects of clinically approved antidepressants. We recently reported that …

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 …

[HTML][HTML] Activation pathway of a G protein-coupled receptor uncovers conformational intermediates as targets for allosteric drug design

S Lu, X He, Z Yang, Z Chai, S Zhou, J Wang… - Nature …, 2021 - nature.com
G protein-coupled receptors (GPCRs) are the most common proteins targeted by approved
drugs. A complete mechanistic elucidation of large-scale conformational transitions …

[PDF][PDF] Antidepressant drugs act by directly binding to TRKB neurotrophin receptors

PC Casarotto, M Girych, SM Fred, V Kovaleva… - Cell, 2021 - cell.com
It is unclear how binding of antidepressant drugs to their targets gives rise to the clinical
antidepressant effect. We discovered that the transmembrane domain of tyrosine kinase …

Improving protein-ligand docking results with high-throughput molecular dynamics simulations

H Guterres, W Im - Journal of Chemical Information and Modeling, 2020 - ACS Publications
Structure-based virtual screening relies on classical scoring functions that often fail to
reliably discriminate binders from nonbinders. In this work, we present a high-throughput …

Nanodiscs in membrane biochemistry and biophysics

IG Denisov, SG Sligar - Chemical reviews, 2017 - ACS Publications
Membrane proteins play a most important part in metabolism, signaling, cell motility,
transport, development, and many other biochemical and biophysical processes which …

Characterization of lipid–protein interactions and lipid-mediated modulation of membrane protein function through molecular simulation

MP Muller, T Jiang, C Sun, M Lihan, S Pant… - Chemical …, 2019 - ACS Publications
The cellular membrane constitutes one of the most fundamental compartments of a living
cell, where key processes such as selective transport of material and exchange of …

Hormone-and antibody-mediated activation of the thyrotropin receptor

J Duan, P Xu, X Luan, Y Ji, X He, N Song, Q Yuan… - Nature, 2022 - nature.com
Abstract Thyroid-stimulating hormone (TSH), through activation of its G-protein-coupled
thyrotropin receptor (TSHR), controls the synthesis of thyroid hormone—an essential …