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1.
Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist Using Molecular Dynamic Simulations, MM-PBSA and MM-GBSA Free Energy Calculations, and Mutagenesis.
J Chem Inf Model
; 59(12): 5183-5197, 2019 12 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-31725294
2.
Correction to Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist using Molecular Dynamic Simulations, MM-PBSA and MM-GBSA Free Energy Calculations, and Mutagenesis.
J Chem Inf Model
; 60(4): 2405-2406, 2020 Apr 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-32208618
3.
Computational Workflow for Refining AlphaFold Models in Drug Design Using Kinetic and Thermodynamic Binding Calculations: A Case Study for the Unresolved Inactive Human Adenosine A3 Receptor.
J Phys Chem B
; 128(4): 914-936, 2024 Feb 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-38236582
4.
Accurate calculation of affinity changes to the close state of influenza A M2 transmembrane domain in response to subtle structural changes of adamantyl amines using free energy perturbation methods in different lipid bilayers.
Biochim Biophys Acta Biomembr
; 1866(2): 184258, 2024 Feb.
Artículo
en Inglés
| MEDLINE | ID: mdl-37995846
5.
Dual A1/A3 Adenosine Receptor Antagonists: Binding Kinetics and Structure-Activity Relationship Studies Using Mutagenesis and Alchemical Binding Free Energy Calculations.
J Med Chem
; 65(19): 13305-13327, 2022 10 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-36173355
6.
Discovery of a High Affinity Adenosine A1/A3 Receptor Antagonist with a Novel 7-Amino-pyrazolo[3,4-d]pyridazine Scaffold.
ACS Med Chem Lett
; 13(6): 923-934, 2022 Jun 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-35707146
7.
Pharmacological characterisation of novel adenosine A3 receptor antagonists.
Sci Rep
; 10(1): 20781, 2020 11 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-33247159
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