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Biological and Medicinal Chemistry

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MBAR

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3 results in Keywords: MBAR

Theoretical and Computational Chemistry

Estimation of Binding Rates and Affinities from Multiensemble Markov Models and Ligand Decoupling

Yunhui Ge, Vincent Voelz

Version 1 posted 04 June 2021

394

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Biological and Medicinal Chemistry

Novel Pyrazolo[3,4-c]pyridine Antagonists with Nanomolar affinity for A1 / A3 Adenosine Receptors: Binding Kinetics and Exploration of their Binding Profile Using Mutagenesis Experiments, MD simulations and TI/MD calculations

Margarita Stampelou, Anna Suchankova, Efpraxia Tzortzini, Lakshiv Dhingra, Kerry Barkan, Nikolaos Lougiakis, Panagiotis Marakos, Nikole Pouli, Graham Ladds, Antonios Kolocouris

Version 4 posted 24 November 2021

472

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Theoretical and Computational Chemistry

Assessing the accuracy and efficiency of free energy differences obtained from reweighted flow-based probabilistic generative models

Edgar Olehnovics, Yifei Michelle Liu, Nada Mehio, Ahmad Y Sheikh, Michael Shirts, Matteo Salvalaglio

Version 3 posted 25 June 2024

462

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