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New templates were designed using the Maestro molecular modelling environment (www.schrodinger.com/productpage/14/12/).schrodinger.com/productpage/14/12/
All the structural modelling was carried out in UCSF Chimera extensible molecular modelling environment [24].
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Structure of the dipeptides was drawn on Schrodinger Maestro molecular modeling environment (http://www.schrodinger.com/).schrodinger.com/
However, using such a representation in a molecular modeling environment raises several efficiency and update constraints, especially in a dynamic setting.
During the last five years, we have developed and deployed a molecular modelling workflow environment at the Finnish IT Center for Science CSC.
The SOMA2 environment [1 3] is a web server based system offering a framework for integrating molecular modelling applications, including molecular data exchange.
Glazer's is named David Rooklin; he is a scientist doing postdoctoral work in molecular modelling at N.Y.U.
Molecular Modelling.
The molecular models are integrated with a rate-based model of an amine-based CO2 capture process4, which is implemented in the gPROMS modelling environment.
DDB performed the molecular modelling experiments.
Matthew Brook and Zhi-Liang Lu performed molecular modelling analyses.
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