Quantum Effects in Protein-Ligand Binding
How do quantum mechanical effects influence drug binding affinity and specificity? Understanding zero-point energy, tunneling, and non-classical interactions could revolutionize structure-based drug design by accounting for quantum contributions to binding free energy.
Problem Overview
How do quantum mechanical effects influence drug binding affinity and specificity? Understanding zero-point energy, tunneling, and non-classical interactions could revolutionize structure-based drug design by accounting for quantum contributions to binding free energy.
π―Practical Applications
Precision drug design, predicting drug side effects, understanding drug resistance, designing allosteric modulators, improving virtual screening accuracy, personalized medicine
πKey References
Ryde, U. (2017). QM/MM calculations on proteins. Methods in Enzymology, 577, 119-158.
Lill, M. A. (2011). Multi-dimensional QSAR in drug discovery. Drug Discovery Today, 12(23-24), 1013-1017.
Huggins, D. J. et al. (2019). Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity. WIREs Computational Molecular Science, 9(3), e1393.
Sliwoski, G. et al. (2014). Computational methods in drug discovery. Pharmacological Reviews, 66(1), 334-395.
HostaΕ‘, J., & ΕezΓ‘Δ, J. (2017). Accurate DFT-D3 calculations in a small basis set. Journal of Chemical Theory and Computation, 13(8), 3575-3585.
Note: These references demonstrate that this problem is actively researched and tractable. They provide evidence that quantum effects are measurable and significant in biological systems.
Current Research Approaches
π¬Experimental Methods
- Time-resolved spectroscopy measurements
- Cryogenic electron microscopy studies
- Isotope labeling and kinetic analysis
- Single-molecule imaging techniques
π»Computational Approaches
- Quantum molecular dynamics simulations
- Density functional theory calculations
- Machine learning models for prediction
- Quantum computing algorithms
πTheoretical Framework
- Quantum field theory in biological systems
- Decoherence and environmental coupling models
- Path integral formulations
- Semi-classical approximations
Recent Publications
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Key Researchers
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