What question did this study set out to answer?

To review theoretical models and computational simulations describing interfacial solvent structure around proteins and nucleic acids, comparing computational outcomes with experimental findings.

March 8, 2002Accounts of Chemical Research

Solvation and Hydration of Proteins and Nucleic Acids: A Theoretical View of Simulation and Experiment

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To review theoretical models and computational simulations describing interfacial solvent structure around proteins and nucleic acids, comparing computational outcomes with experimental findings.
Evaluated theoretical, computational, and experimental techniques characterizing solvent distribution around macromolecules over a five-year period.
Compared molecular simulation predictions against experimental data regarding interfacial hydration layers and discrete water residency.
Macromolecular solvation and local hydration patterns are described more accurately through collective water distribution densities rather than tracking individual water molecules.
Localized and high-residency water molecules observed in solution or crystal lattices fit consistently within broader solvent distribution frameworks.

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Implication

Theoretical review reveals that solvent distribution profiles characterize biomolecular hydration better than individual water molecules, highlighting the convergence of simulation and...

Cite This Study

Makarov et al. (2002) studied this question.

synapsesocial.com/papers/6a088fa6280cd4e998e8caa1 https://doi.org/10.1021/ar0100273

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Implication

Theoretical review reveals that solvent distribution profiles characterize biomolecular hydration better than individual water molecules, highlighting the convergence of simulation and...

Solvation and Hydration of Proteins and Nucleic Acids: A Theoretical View of Simulation and Experiment

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Discussion

Implication

Cite This Study

Solvation and Hydration of Proteins and Nucleic Acids: A Theoretical View of Simulation and Experiment

Key Points

Discussion

Implication

Cite This Study

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