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

✍ Scribed by Vincenzo Barone; Carlo Adamo

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 260 KB
Volume: 61
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)61:3<429::aid-qua10>3.0.co;2-4

No coin nor oath required. For personal study only.

✦ Synopsis

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.

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