Multiscale simulations of biological membranes: the challenge to understand biological phenomena in a living substance

G Enkavi, M Javanainen, W Kulig, T Róg… - Chemical …, 2019 - ACS Publications
Biological membranes are tricky to investigate. They are complex in terms of molecular
composition and structure, functional over a wide range of time scales, and characterized by …

Emerging molecular mechanisms of signal transduction in pentameric ligand-gated ion channels

Á Nemecz, MS Prevost, A Menny, PJ Corringer - Neuron, 2016 - cell.com
Nicotinic acetylcholine, serotonin type 3, γ-amminobutyric acid type A, and glycine receptors
are major players of human neuronal communication. They belong to the family of …

Lactate buildup at the site of chronic inflammation promotes disease by inducing CD4+ T cell metabolic rewiring

V Pucino, M Certo, V Bulusu, D Cucchi, K Goldmann… - Cell metabolism, 2019 - cell.com
Accumulation of lactate in the tissue microenvironment is a feature of both inflammatory
disease and cancer. Here, we assess the response of immune cells to lactate in the context …

X-ray structure of the human α4β2 nicotinic receptor

CL Morales-Perez, CM Noviello, RE Hibbs - Nature, 2016 - nature.com
Nicotinic acetylcholine receptors are ligand-gated ion channels that mediate fast chemical
neurotransmission at the neuromuscular junction and have diverse signalling roles in the …

Crystal structure of a human GABAA receptor

PS Miller, AR Aricescu - Nature, 2014 - nature.com
Type-A γ-aminobutyric acid receptors (GABAARs) are the principal mediators of rapid
inhibitory synaptic transmission in the human brain. A decline in GABAAR signalling triggers …

Agonist selectivity and ion permeation in the α3β4 ganglionic nicotinic receptor

A Gharpure, J Teng, Y Zhuang, CM Noviello, RM Walsh… - Neuron, 2019 - cell.com
Nicotinic acetylcholine receptors are pentameric ion channels that mediate fast chemical
neurotransmission. The α3β4 nicotinic receptor subtype forms the principal relay between …

Neurobiology of addiction

GF Koob, DB Kandel, RD Baler, ND Volkow - Tasman's Psychiatry, 2023 - Springer
Substance use disorders (SUDs) manifest as chronic relapsing disorders, characterized by
compulsive drug taking despite serious adverse consequences, the loss of control over …

Crystal structures of a GABAA-receptor chimera reveal new endogenous neurosteroid-binding sites

D Laverty, P Thomas, M Field, OJ Andersen… - Nature structural & …, 2017 - nature.com
Abstract γ-Aminobutyric acid receptors (GABAARs) are vital for controlling excitability in the
brain. This is emphasized by the numerous neuropsychiatric disorders that result from …

Scalable constant pH molecular dynamics in GROMACS

N Aho, P Buslaev, A Jansen, P Bauer… - Journal of Chemical …, 2022 - ACS Publications
Molecular dynamics (MD) computer simulations are used routinely to compute atomistic
trajectories of complex systems. Systems are simulated in various ensembles, depending on …

X-ray structures of GluCl in apo states reveal a gating mechanism of Cys-loop receptors

T Althoff, RE Hibbs, S Banerjee, E Gouaux - Nature, 2014 - nature.com
Cys-loop receptors are neurotransmitter-gated ion channels that are essential mediators of
fast chemical neurotransmission and are associated with a large number of neurological …