Influence of artificial periodicity and ionic strength in molecular dynamics simulations of charged biomolecules employing lattice-sum methods
Article Abstract:
A study is conducted to examine the nature and magnitude of periodicity-induced artifacts arising from the use of lattice-sum algorithms in simulations of charged biomolecules at different ionic strengths and temperatures. The results indicate that for the systems considered, artificial periodicity induces a nonneglible free-energy bias in the sampled ensembles, but this energetical bias results in no major structural perbutation.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Effects of salts, acids, and phenols on the hydrogen-bonding structure of water-ethanol mixtures
Article Abstract:
The effects of salts, acids, phenols, or salts on the hydrogen-bonding structure of water in 20 percent (v/v) EtOH-H2O solution is examined on the basis of H(super 1) NMR chemical shifts of the OH of water and ethanol. It is concluded that water being a liquid phase still keeps hydrogen bonds as the state of ice and the degree of the bonds changes with the temperature.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Silicas of unimodal and bimodal porosities probed by (super 129)Xe NMR spectroscopy
Article Abstract:
(super 129)Xe NMR is used to probe and compare the silica surfaces of an MCM-41 of unimodal porosity and two SBA-15 of bimodal porosity synthesized with (SBA-B) and without (SBA-A) hydrothermal treatment at 100 degree centigrade. A well-resolved small peak, only observed at low temperatures for SBA-A and SBA-B, is the fingerprint of xenon condensing in micropores.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
User Contributions:
Comment about this article or add new information about this topic:
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