Rigorous sampling of docking poses unveils binding hypothesis for the halogenated ligands of L-type Amino acid Transporter 1 (LAT1)
N Singh, BO Villoutreix, GF Ecker - Scientific reports, 2019 - nature.com
L-type Amino acid Transporter 1 (LAT1) plays a significant role in the growth and
propagation of cancer cells by facilitating the cross-membrane transport of essential …
propagation of cancer cells by facilitating the cross-membrane transport of essential …
Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics …
M Wieder, M Fleck, B Braunsfeld… - Journal of …, 2022 - Wiley Online Library
We describe the theory of the so‐called common‐core/serial‐atom‐insertion (CC/SAI)
approach to compute alchemical free energy differences and its practical implementation in …
approach to compute alchemical free energy differences and its practical implementation in …
Structure-Guided Computational Methods Predict Multiple Distinct Binding Modes for Pyrazoloquinolinones in GABAA Receptors
J Fabjan, F Koniuszewski, B Schaar… - Frontiers in …, 2021 - frontiersin.org
Pyrazoloquinolinones (PQs) are a versatile class of GABAA receptor ligands. It has been
demonstrated that high functional selectivity for certain receptor subtypes can be obtained …
demonstrated that high functional selectivity for certain receptor subtypes can be obtained …
Demystifying the Molecular Basis of Pyrazoloquinolinones Recognition at the Extracellular α1+/β3- Interface of the GABAA Receptor by Molecular Modeling
N Singh, BO Villoutreix - Frontiers in Pharmacology, 2020 - frontiersin.org
GABAA receptors are pentameric ligand-gated ion channels that serve as major inhibitory
neurotransmitter receptors in the mammalian brain and the target of numerous clinically …
neurotransmitter receptors in the mammalian brain and the target of numerous clinically …
Structure-guided computational methods predict multiple distinct binding modes for pyrazoloquinolinones receptors in GABAA
J Fabjan, F Koniuszewski, B Schaar… - … Aspects of Ligand-gated …, 2022 - books.google.com
The WHO Model List of Essential Medicines contains many allosteric modulators of GABAA
receptors, among them several benzodiazepines and many sedative general anesthetics …
receptors, among them several benzodiazepines and many sedative general anesthetics …
Demystifying the Molecular Basis of Pyrazoloquinolinones Recognition at the Extracellular a1+/b3-Interface of the Modeling GABAA Receptor by Molecular
N Singh, BO Villoutreix - … Aspects of Ligand-gated Ion Channels …, 2022 - books.google.com
Singh N and Villoutreix BO (2020) Demystifying the Molecular Basis of
Pyrazoloquinolinones Recognition at the Extracellular a1+/b3-Interface of the GABAA …
Pyrazoloquinolinones Recognition at the Extracellular a1+/b3-Interface of the GABAA …