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dc.contributor.author
van Gunsteren, Wilfred F.
dc.contributor.author
Daura, Xavier
dc.contributor.author
Fuchs, Patrick F.J.
dc.contributor.author
Hansen, Niels
dc.contributor.author
Horta, Bruno A.C.
dc.contributor.author
Hünenberger, Philippe H.
dc.contributor.author
Mark, Alan E.
dc.contributor.author
Pechlaner, Maria
dc.contributor.author
Riniker, Sereina
dc.contributor.author
Oostenbrink, Chris
dc.date.accessioned
2021-03-02T07:49:16Z
dc.date.available
2021-01-04T17:51:03Z
dc.date.available
2021-01-19T08:00:30Z
dc.date.available
2021-03-02T07:49:16Z
dc.date.issued
2021-02-03
dc.identifier.issn
1439-4235
dc.identifier.issn
1439-7641
dc.identifier.other
10.1002/cphc.202000968
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/459178
dc.description.abstract
Computer simulations of molecular systems enable structure‐energy‐function relationships of molecular processes to be described at the sub‐atomic, atomic, supra‐atomic or supra‐molecular level and plays an increasingly important role in chemistry, biology and physics. To interpret the results of such simulations appropriately, the degree of uncertainty and potential errors affecting the calculated properties must be considered. Uncertainty and errors arise from (1) assumptions underlying the molecular model, force field and simulation algorithms, (2) approximations implicit in the interatomic interaction function (force field), or when integrating the equations of motion, (3) the chosen values of the parameters that determine the accuracy of the approximations used, and (4) the nature of the system and the property of interest. In this overview, advantages and shortcomings of assumptions and approximations commonly used when simulating bio‐molecular systems are considered. What the developers of bio‐molecular force fields and simulation software can do to facilitate and broaden research involving bio‐molecular simulations is also discussed. © 2020 Wiley
en_US
dc.language.iso
en
en_US
dc.publisher
Wiley
en_US
dc.subject
boundary conditions
en_US
dc.subject
force field
en_US
dc.subject
long-ranged forces
en_US
dc.subject
molecular dynamics simulations
en_US
dc.subject
statistical-mechanical sampling
en_US
dc.title
On the Effect of the Various Assumptions and Approximations used in Molecular Simulations on the Properties of Bio‐Molecular Systems: Overview and Perspective on Issues
en_US
dc.type
Review Article
dc.date.published
2020-12-30
ethz.journal.title
ChemPhysChem
ethz.journal.volume
22
en_US
ethz.journal.issue
3
en_US
ethz.journal.abbreviated
Chem Phys Chem
ethz.pages.start
264
en_US
ethz.pages.end
282
en_US
ethz.identifier.wos
ethz.identifier.scopus
ethz.publication.place
Weinheim
en_US
ethz.publication.status
published
en_US
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02515 - Laboratorium für Physikalische Chemie / Laboratory of Physical Chemistry::09458 - Riniker, Sereina Z. / Riniker, Sereina Z.
en_US
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02515 - Laboratorium für Physikalische Chemie / Laboratory of Physical Chemistry::03304 - Van Gunsteren, Wilfred F. (emeritus)
en_US
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02515 - Laboratorium für Physikalische Chemie / Laboratory of Physical Chemistry::09458 - Riniker, Sereina Z. / Riniker, Sereina Z.::08820 - Hünenberger, Philippe (Tit.-Prof.)
en_US
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02515 - Laboratorium für Physikalische Chemie / Laboratory of Physical Chemistry::09458 - Riniker, Sereina Z. / Riniker, Sereina Z.
en_US
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02515 - Laboratorium für Physikalische Chemie / Laboratory of Physical Chemistry::03304 - Van Gunsteren, Wilfred F. (emeritus)
en_US
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02515 - Laboratorium für Physikalische Chemie / Laboratory of Physical Chemistry::09458 - Riniker, Sereina Z. / Riniker, Sereina Z.::08820 - Hünenberger, Philippe (Tit.-Prof.)
en_US
ethz.date.deposited
2021-01-04T17:51:09Z
ethz.source
FORM
ethz.eth
yes
en_US
ethz.availability
Metadata only
en_US
ethz.rosetta.installDate
2021-03-02T07:49:25Z
ethz.rosetta.lastUpdated
2021-03-02T07:49:25Z
ethz.rosetta.versionExported
true
ethz.COinS
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