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MM-PBSA calculations

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2 results in Keywords: MM-PBSA calculations

Theoretical and Computational Chemistry

Impact of the halogen PB radii in the estimation of protein-ligand binding energies using MM-PBSA calculations

Andreia Fortuna, Paulo J. Costa

Version 1 posted 28 June 2024

212

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Biological and Medicinal Chemistry

(2-Hydroxy-4-methoxy)benzyl Aminoadamantane Conjugates as Probes to Investigate Specificity Determinants in Blocking Influenza M2 S31N and M2 WT Channels with Binding Kinetics and Simulations

Christina Tzitzoglaki, Kelly McGuire, Athina Konstantinidi, Panagiotis Lagarias, Anja Hoffmann, Jun Wang, Ioannis Papanastasiou, Nataliya A. Fokina, Peter R. Schreiner, Santiago Vázquez, Michaela Schmidtke, David Busath, Antonios Kolocouris

Version 1 posted 02 January 2020

587

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