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Toward a general protocol for the study of static and dynamic properties of hydrogen‐bonded systems
Author(s) -
Barone Vincenzo,
Adamo Carlo
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)61:3<429::aid-qua10>3.0.co;2-4
Subject(s) - protocol (science) , computer science , quantum tunnelling , statistical physics , computational chemistry , chemistry , physics , quantum mechanics , medicine , alternative medicine , pathology
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.