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Enthalpy-Entropy Compensation upon Molecular Conformational Changes.

Mazen Ahmad1, Volkhard Helms2, Thomas Lengauer1

  • 1Department for Computational Biology and Applied Algorithmics, Max Planck Institute for Informatics , Campus E1 4, 66123 Saarbrücken, Germany.

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Summary
This summary is machine-generated.

Molecular conformational changes significantly influence enthalpy-entropy compensation (EEC) in chemical processes. These changes in solutes, like HIV-1 protease inhibitors, drive substantial EEC, impacting thermodynamic interpretations.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Biophysics

Background:

  • Free energy change governs chemical processes, often involving enthalpy-entropy compensation (EEC).
  • Existing models primarily consider solvent reorganization's role in EEC.
  • The contribution of molecular conformational changes (CCs) to EEC remains less understood.

Purpose of the Study:

  • To investigate the influence of molecular conformational changes (CCs) on enthalpy-entropy compensation (EEC).
  • To quantify the impact of CCs in solutes and their surrounding solvent on EEC.
  • To explore the role of CCs in the thermodynamic measurements of chemical processes.

Main Methods:

  • Utilized the free energy perturbation formalism to analyze EEC.
  • Employed molecular simulations to study the solvation of six HIV-1 protease inhibitors.
  • Assessed conformational changes in both the solute and solvent systems.

Main Results:

  • Demonstrated that molecular conformational changes (CCs) significantly influence EEC.
  • Showed that internal enthalpy and entropy changes due to CCs exactly cancel during perturbation.
  • Quantified CCs in HIV-1 protease inhibitors contributing 10-30 kcal/mol to EEC during solvation.
  • Observed significant variation in EEC due to CCs in HIV-1 protease upon ligand modification.

Conclusions:

  • Molecular conformational changes are a critical, often dominant, factor in enthalpy-entropy compensation.
  • The findings necessitate re-evaluation of EEC phenomena and thermodynamic interpretations in chemical systems.
  • Highlights the importance of considering solute's internal dynamics in understanding solvation thermodynamics.