Interplay of halogen bonding and solvation in protein–ligand binding

Interplay of halogen bonding and solvation in protein–ligand binding

Summary: Halogen bonding is increasingly utilized in efforts to achieve high affinity and selectivity of molecules designed to bind proteins, making it paramount to understand the relationship between structure, dynamics, and thermodynamic driving forces. We present a detailed analysis addressing th...

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Bibliographic Details
Main Authors: Maria Luisa Verteramo, Majda Misini Ignjatović, Rohit Kumar, Sven Wernersson, Vilhelm Ekberg, Johan Wallerstein, Göran Carlström, Veronika Chadimová, Hakon Leffler, Fredrik Zetterberg, Derek T. Logan, Ulf Ryde, Mikael Akke, Ulf J. Nilsson
Format: Article
Language:English
Published: Elsevier 2024-04-01
Series:iScience
Subjects:
Thermodynamics
Computational chemistry
Quantum chemical calculations
Nuclear magnetic resonance
Biochemistry
Online Access:http://www.sciencedirect.com/science/article/pii/S2589004224008587

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