Structure and dynamics of the hydrogen-bond network around (R,R)-Pterocarpans with biological activity in aqueous solution
Article Abstract:
The conformational features of 3,9-dimethoxy-4-prenylpterocarpan (bitucarpin A) and 3,9-dihydroxy-4,8-diprenylpterocarpan (erybraedin C) in aqueous solution and the H-bond network around them, is studied by making use of molecular dynamics simulations with general AMBER force field (GAFF). It is concluded from the analysis of the dihedral angle distributions that in aqueous solution both the methoxy and hydroxy groups point toward the solvent.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Structural fluctuation and dynamics of ribose puckering in aqueous solution from first principles
Article Abstract:
The method of ab initio molecular dynamics is used to examine the structural fluctuation and the low frequency dynamics of beta-ribofuranose puckering in aqueous solution. The results indicate that the distance between the anomeric and hydroxymethyl oxygen is a simple relevant geometrical parameter that dynamically correlates with the phase angle in the north region.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Growth mechanism of a gas clathrate hydrate from a dilute aqueous gas solution: A molecular dynamics simulation of a three-phase system
Article Abstract:
A molecular dynamics simulation of a three-phase system including a gas clathrate, liquid water, and a gas is carried out at 298 K and high pressure in order to examine the growth mechanism of the clathrate from a dilute aqueous gas solution. The results have shown that growth mechanisms can be applied to all clathrates that include hydrophobic guest species.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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