Exploring Ligand-Binding Kinetics in the S2 Site of MhsT by Atomistic Simulations and Markov Models
Sign Up to like & getrecommendations! Published in 2017 at "Biophysical Journal"
DOI: 10.1016/j.bpj.2016.11.711
Abstract: Neurotransmitter:Sodium Symporters (NSS) terminate neurotransmission through sodium-driven reuptake of cognate neurotransmitters, and traverse between outward-open and inward-open states. NSS include serotonin and dopamine transporters, which are targets for antidepressants and abused psychostimulants. Crystallographically, whereas both… read more here.
Keywords: ligand binding; binding kinetics; site; conformational changes ... See more keywords
Exploring ligand binding pathways on proteins using hypersound-accelerated molecular dynamics
Sign Up to like & getrecommendations! Published in 2021 at "Nature Communications"
DOI: 10.1038/s41467-021-23157-1
Abstract: Capturing the dynamic processes of biomolecular systems in atomistic detail remains difficult despite recent experimental advances. Although molecular dynamics (MD) techniques enable atomic-level observations, simulations of “slow” biomolecular processes (with timescales longer than submilliseconds) are… read more here.
Keywords: molecular dynamics; ligand binding; binding; exploring ligand ... See more keywords
Exploring ligand non-innocence of coordinatively-versatile diamidodipyrrinato cobalt complexes.
Sign Up to like & getrecommendations! Published in 2019 at "Chemical communications"
DOI: 10.1039/c8cc08674e
Abstract: The non-innocence of diamidodipyrrin is explored in a series of cobaltous complexes with novel binding motifs. By varying the coordination modes, a reversible one-electron reduction is remarkably shifted by nearly 200 mV in a single… read more here.
Keywords: non innocence; ligand non; exploring ligand; innocence ... See more keywords
Exploring Ligand Binding Domain Dynamics in the NRs Superfamily
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms23158732
Abstract: Nuclear receptors (NRs) are transcription factors that play an important role in multiple diseases, such as cancer, inflammation, and metabolic disorders. They share a common structural organization composed of five domains, of which the ligand-binding… read more here.
Keywords: exploring ligand; ligand binding; domain dynamics; binding domain ... See more keywords