ArticleScience advances2019
Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions.
Article in Science advances, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 26 papers.
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Who cites it
26 citing papers in PubMed.
- Assessing the performance of quantum-mechanical descriptors in physicochemical and biological property prediction.Digital discovery · 2026Article
- Extending the range of graph neural networks with global encodings.Nature communications · 2026Article
- Terahertz Modulation of Biomolecular Dynamics: Physical Mechanisms, Biological Implications, and Future Challenges.Research (Washington, D.C.) · 2026Review
- Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See.Journal of the American Chemical Society · 2025Article
- Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions.Nature communications · 2025Article
- Molecular Simulations with a Pretrained Neural Network and Universal Pairwise Force Fields.Journal of the American Chemical Society · 2025Article
- Studying Noncovalent Interactions in Molecular Systems with Machine Learning.Chemical reviews · 2025Review
- Life sets off a cascade of machines.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Strong Dependence of Point Defect Properties in Metal Halide Perovskites on Description of van der Waals Interaction.The journal of physical chemistry letters · 2024Article
- Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments.Science advances · 2024Article
- Second quantization of many-body dispersion interactions for chemical and biological systems.Nature communications · 2023Article
- Combining Force Fields and Neural Networks for an Accurate Representation of Chemically Diverse Molecular Interactions.Journal of the American Chemical Society · 2023Article
- Treating Semiempirical Hamiltonians as Flexible Machine Learning Models Yields Accurate and Interpretable Results.Journal of chemical theory and computation · 2023Article
- Generalized Many-Body Dispersion Correction through Random-Phase Approximation for Chemically Accurate Density Functional Theory.The journal of physical chemistry letters · 2023Article
- Accurate global machine learning force fields for molecules with hundreds of atoms.Science advances · 2023Article
- SARS-CoV-2 spike and ACE2 entanglement-like binding.Quantum machine intelligence · 2023Article
- A Chirality-Based Quantum Leap.ACS nano · 2022Review
- Molecular Interactions Induced by a Static Electric Field in Quantum Mechanics and Quantum Electrodynamics.The journal of physical chemistry letters · 2022Article
- Experimental evidence for long-distance electrodynamic intermolecular forces.Science advances · 2022Article
- Optical van-der-Waals forces in molecules: from electronic Bethe-Salpeter calculations to the many-body dispersion model.Nature communications · 2022Article
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2 authors.
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Abstract
Quantum-mechanical van der Waals dispersion interactions play an essential role in intraprotein and protein-water interactions-the two main factors affecting the structure and dynamics of proteins in water. Typically, these interactions are only treated phenomenologically, via pairwise potential terms in classical force fields. Here, we use an explicit quantum-mechanical approach of density-functional tight-binding combined with the many-body dispersion formalism and demonstrate the relevance of many-body van der Waals forces both to protein energetics and to protein-water interactions. In contrast to commonly used pairwise approaches, many-body effects substantially decrease the relative stability of native states in the absence of water. Upon solvation, the protein-water dispersion interaction counteracts this effect and stabilizes native conformations and transition states. These observations arise from the highly delocalized and collective character of the interactions, suggesting a remarkable persistence of electron correlation through aqueous environments and providing the basis for long-range interaction mechanisms in biomolecular systems.
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