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Updated: Nov 14, 2025

High-Pressure NMR Experiments for Detecting Protein Low-Lying Conformational States
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Anton Robert1, Sohvi Luukkonen2, Maximilien Levesque1

  • 1PASTEUR, Département de Chimie, École Normale Supérieure, PSL University, Sorbonne Université, CNRS, 75005 Paris, France.

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|March 9, 2021
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Summary
This summary is machine-generated.

Researchers developed a simple correction for liquid state theories to accurately predict hydration free energies. This method optimizes the Van der Waals volume, improving accuracy comparable to lengthy molecular simulations.

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Area of Science:

  • Computational chemistry
  • Physical chemistry
  • Theoretical chemistry

Background:

  • Liquid state theories, including integral equations and classical density functional theory (DFT), often overestimate bulk pressure.
  • This overestimation stems from required closure relations or functional truncations, leading to inaccurate solvation free energies.
  • The energy cost of creating a molecular cavity in the fluid is inaccurately represented in these theories.

Purpose of the Study:

  • To introduce a simple correction for existing liquid state theories.
  • To improve the prediction of solvation free energies, particularly hydration free energies.
  • To achieve high accuracy comparable to computationally expensive molecular simulations using a faster method.

Main Methods:

  • Computing an optimized Van der Waals volume for the solute.
  • Subtracting the overestimated free energy associated with creating this volume in the fluid.
  • Applying this correction to state-of-the-art solvation theories.

Main Results:

  • The correction significantly improves the accuracy of solvation free energy predictions.
  • Hydration free energies for small, neutral, drug-like molecules are predicted with high accuracy.
  • The corrected theories achieve accuracy comparable to molecular simulations but in a fraction of the time (seconds).

Conclusions:

  • A versatile and simple correction method enhances the predictive power of liquid state theories.
  • This approach resolves inaccuracies in calculating the free energy of cavity creation.
  • Accurate and rapid prediction of hydration free energies is now feasible for computational drug discovery and materials science.