Toward a general protocol for the study of static and dynamic properties of hydrogen-bonded systems

Authors

  • Vincenzo Barone,

    Corresponding author
    1. Dipartimento di Chimica, Università “Federico II” di Napoli, via Mezzocannone 4, I-80134 Naples, Italy
    • Dipartimento di Chimica, Università “Federico II” di Napoli, via Mezzocannone 4, I-80134 Naples, Italy
    Search for more papers by this author
  • Carlo Adamo

    1. Dipartimento di Chimica, Università della Basilicata, via N. Sauro 85, I-85100 Potenza, Italy
    Search for more papers by this author

Abstract

We report a critical assessment of the building blocks constituting a general protocol for the study of the structure, strength, and kinetics of hydrogen bridges in large biological systems. The potentialities of self-consistent hybrid approaches for computing reliable potential energy surfaces are described and validated for a number of model systems. Combined discrete-continuum models for studying environmental effects are introduced and applied to some case studies. Finally, some aspects about the role of tunneling are discussed. © 1997 John Wiley & Sons, Inc.

Ancillary