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Journal article

Validation of molecular simulation: an overview of issues

Abstract:

Computer simulation of molecular systems enables structure―energy―function relationships of molecular processes to be described at the sub-atomic, atomic, supraatomic or supra-molecular level and plays an increasingly important role in chemistry, biology and physics. To interpret results of such simulations appropriately, the quality of the calculated properties must be evaluated. This depends on (1) the degrees of freedom simulated, (2) the accuracy of the molecular model, interaction functi...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Accepted Manuscript

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Files:
Publisher copy:
10.1002/ange.201702945

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Publisher:
Wiley-VCH Verlag Publisher's website
Journal:
Angewandte Chemie International Edition Journal website
Volume:
130
Issue:
4
Pages:
894–915
Publication date:
2017-12-27
Acceptance date:
2017-06-20
DOI:
EISSN:
1521-3757
ISSN:
0044-8249
Pubs id:
pubs:701513
URN:
uri:75129607-0619-426d-bbc3-a5a2a116c438
UUID:
uuid:75129607-0619-426d-bbc3-a5a2a116c438
Local pid:
pubs:701513
Paper number:
4

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