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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.
Structure-activity relationship was discussed on the basis of molecular modeling study using Molecular modeling Environment program (MOE).
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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].
During the last five years, we have developed and deployed a molecular modelling workflow environment at the Finnish IT Center for Science CSC.
This mutation is located at the trimer interface and is predicted, via molecular modeling, to destabilize the surrounding environment therefore affecting the ATP binding site [ 18].
Further, truncation of IB peptide followed by molecular modeling studies gave us the biophoric environment of the IB peptide required for its activity.
Computational chemistry and molecular modeling studies.
and GAMESS [4, 5] molecular modeling programs.
From molecular modeling to 3D printing, my open-source Linux-based toolchain is considerably lengthy.
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