scholarly journals Adsorption mechanisms of microcystin variant conformations at water–mineral interfaces: A molecular modeling investigation

2016 ◽  
Vol 480 ◽  
pp. 166-174 ◽  
Author(s):  
Amy L. Pochodylo ◽  
Thalia G. Aoki ◽  
Ludmilla Aristilde
Keyword(s):  
Molecular Modeling ◽  
Adsorption Mechanisms ◽  
Mineral Interfaces

Effect of Molecular Interactions at Polymer-Mineral Interfaces on Mechanical Response

2004 ◽  
Vol 844 ◽  
Author(s):  
Rahul Bhowmik ◽  
Kalpana S Katti ◽  
Dinesh R Katti
Keyword(s):  
Molecular Modeling ◽  
Force Field ◽  
Molecular Interactions ◽  
Mechanical Response ◽  
Dissimilar Materials ◽  
Potential Energy Function ◽  
Unit Cell Parameters ◽  
Cell Parameters ◽  
Mechanical Responses ◽  
Mineral Interfaces

AbstractNanocomposites of polymer and hydroxyapatite are widely used as bone replacement materials. The mechanical responses of these nanocomposites are known to be influenced by molecular interactions at mineral polymer interface. Molecular modeling of these interactions is an area of current interest but force field parameters of such dissimilar molecules are not available for a common force field. Also, parameters for several commonly used force fields are not available in the literature for hydroxyapatite. Recently a unique force field was described in literature that represents the structure of hydroxyapatite reasonably well. Yet the applicability of this force field for studying the interaction between dissimilar materials (such as mineral and polymer) is limited as there is no accurate representation of polymer. CVFF is a commonly used force field for which parameters of many material systems are available. We have obtained the parameters of CVFF for monoclinic hydroxyapatite from the known potential energy function of apatites and from experimentally obtained infrared spectra. Validation of simulations is done by comparison of computationally obtained unit cell parameters, vibrational spectra and different atomic distances with experiments. This study represents molecular modeling of polymermineral interfaces with the known parameters of hydroxyapatite.

NMR and molecular modeling: application to wine ageing

1998 ◽  
Vol 95 (2) ◽  
pp. 357-365 ◽  
Author(s):  
C. Saucier ◽  
I. Pianet ◽  
M. Laguerre ◽  
Y. Glories
Keyword(s):  
Molecular Modeling ◽  
Wine Ageing

Kemit : an interactive molecular modeling program based on the PHIGS+ standard

1991 ◽  
Vol 88 ◽  
pp. 2497-2503 ◽  
Author(s):  
DJ Vanderveken ◽  
G Baudoux ◽  
F Durant ◽  
DP Vercauteren
Keyword(s):  
Molecular Modeling

Molecular Modeling as the Spark for Active Learning Approaches for Interdisciplinary Biology Teaching

2018 ◽  
Author(s):  
Antoine Taly ◽  
Francesco Nitti ◽  
Marc Baaden ◽  
samuela pasquali
Keyword(s):  
High School ◽  
High School Students ◽  
Molecular Modeling ◽  
Active Learning ◽  
Computer Science ◽  
Poster Presentation ◽  
Learning Approaches ◽  
School Students ◽  
The Subject ◽  
The Origin Of Life

<div>We present here an interdisciplinary workshop on the subject of biomolecules offered to undergraduate and high-school students with the aim of boosting their interest toward all areas of science contributing to the study of life. The workshop involves Mathematics, Physics, Chemistry, Computer Science and Biology. Based on our own areas of research, molecular modeling is chosen as central axis as it involves all disciplines. In order to provide a strong biological motivation for the study of the dynamics of biomolecules, the theme of the workshop is the origin of life. </div><div>All sessions are built around active pedagogies, including games, and a final poster presentation.</div>

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