Sentence examples for molecular modeling including from inspiring English sources
Furthermore, the interactions of adenosine molecules with the aptamer were investigated using molecular modeling, including molecular dynamic simulations (MDS).
The present study reports on synthesis in high yields (70 99%), HPLC enantioseparation, inhibitory activity against human monoamino oxidases, and molecular modeling including 3D-QSAR studies, of a large series of (4-aryl-thiazol-2-yl)hydrazones (1 45).
In overall, the molecular models obtained are highly informative since their templates present high resolution and molecular modeling included alignment optimization, loops refinement, secondary structure prediction and metalloclusters positioning.
Molecular modelling, including ab initio calculations and computing of the solid state, was carried out for two representatives of p-linked fully aromatic copolyesters.
Our results allowed absolute characterization of the equilibrium helical content and dynamics of many published molecular models including the AMBER-94, AMBER-96, AMBER-99, and AMBER-GS force fields.
Electron density maps and molecular models including coordinate files for ligands were viewed and constructed using Coot.
This study is aimed at finding new inhibitors of factor Xa by molecular computer modeling including docking SOL and postdocking optimization DISCORE programs.
The process of selection of candidates for synthesis was supported by a special molecular modeling workflow including combinatorial library generation, docking, and machine learning-based assessment.
In this work, 120 atorvastatin analogues were studied using a combination of molecular modeling techniques including three-dimensional quantitative structure activity relationship (3D-QSAR), molecular docking and molecular dynamics (MD) simulation.
Three inputs were used for modeling including pressure, temperature, and molecular weight of normal alkane.
The SOMA2 environment [1 3] is a web server based system offering a framework for integrating molecular modelling applications, including molecular data exchange.
