CHARMM at 45: Enhancements in accessibility, functionality, and speed

W Hwang, SL Austin, A Blondel… - The Journal of …, 2024 - ACS Publications
Since its inception nearly a half century ago, CHARMM has been playing a central role in
computational biochemistry and biophysics. Commensurate with the developments in …

CHARMM-GUI PDB manipulator for advanced modeling and simulations of proteins containing nonstandard residues

S Jo, X Cheng, SM Islam, L Huang, H Rui, A Zhu… - Advances in protein …, 2014 - Elsevier
Abstract CHARMM-GUI, http://www. charmm-gui. org, is a web-based graphical user
interface to prepare molecular simulation systems and input files to facilitate the usage of …

Serotonin transporter–ibogaine complexes illuminate mechanisms of inhibition and transport

JA Coleman, D Yang, Z Zhao, PC Wen, C Yoshioka… - Nature, 2019 - nature.com
The serotonin transporter (SERT) regulates neurotransmitter homeostasis through the
sodium-and chloride-dependent recycling of serotonin into presynaptic neurons,–. Major …

X-ray structures and mechanism of the human serotonin transporter

JA Coleman, EM Green, E Gouaux - Nature, 2016 - nature.com
The serotonin transporter (SERT) terminates serotonergic signalling through the sodium-and
chloride-dependent reuptake of neurotransmitter into presynaptic neurons. SERT is a target …

Neurotransmitter and psychostimulant recognition by the dopamine transporter

KH Wang, A Penmatsa, E Gouaux - Nature, 2015 - nature.com
Abstract Na+/Cl–-coupled biogenic amine transporters are the primary targets of therapeutic
and abused drugs, ranging from antidepressants to the psychostimulants cocaine and …

The antidepressant drug vilazodone is an allosteric inhibitor of the serotonin transporter

P Plenge, D Yang, K Salomon, L Laursen… - Nature …, 2021 - nature.com
Depression is a common mental disorder. The standard medical treatment is the selective
serotonin reuptake inhibitors (SSRIs). All characterized SSRIs are competitive inhibitors of …

Structural insights into the inhibition of glycine reuptake

A Shahsavar, P Stohler, G Bourenkov, I Zimmermann… - Nature, 2021 - nature.com
The human glycine transporter 1 (GlyT1) regulates glycine-mediated neuronal excitation
and inhibition through the sodium-and chloride-dependent reuptake of glycine,–. Inhibition …

Structure of a eukaryotic SWEET transporter in a homotrimeric complex

Y Tao, LS Cheung, S Li, JS Eom, LQ Chen, Y Xu… - Nature, 2015 - nature.com
Eukaryotes rely on efficient distribution of energy and carbon skeletons between organs in
the form of sugars. Glucose in animals and sucrose in plants serve as the dominant …

A mechanism for intracellular release of Na+ by neurotransmitter/sodium symporters

L Malinauskaite, M Quick, L Reinhard… - Nature structural & …, 2014 - nature.com
Neurotransmitter/sodium symporters (NSSs) terminate synaptic signal transmission by Na+-
dependent reuptake of released neurotransmitters. Key conformational states have been …

Integrated AlphaFold2 and DEER investigation of the conformational dynamics of a pH-dependent APC antiporter

D Del Alamo, L DeSousa, RM Nair… - Proceedings of the …, 2022 - National Acad Sciences
The Amino Acid–Polyamine-Organocation (APC) transporter GadC contributes to the
survival of pathogenic bacteria under extreme acid stress by exchanging extracellular …