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نام مجله: Journal of Molecular Graphics and Modelling


موارد یافت شده: 11

1 - DFT investigation on the selective complexation of Fe3+ and Al3+ with hydroxypyridinones used for treatment of the aluminium and iron overload diseases (چکیده)
2 - Effects of synergistic and non-synergistic anions on the iron binding site from serum transferrin: A molecular dynamic simulation analysis (چکیده)
3 - Glucose Derivatives Substitution and Cyclic peptide Diameter Effects on the Stability of the Self-Assembled Cyclic Peptide Nanotubes; a Joint QM/MD Study (چکیده)
4 - Molecular dynamics simulation study: The decryption of bi and tri aromatics behavior with NaX zeolite (چکیده)
5 - Thermo-mechanical properties of boron nitride nanoribbons: A molecular dynamics simulation study (چکیده)
6 - Thermal conductivity and heat transport properties of nitrogen-doped graphene (چکیده)
7 - Configurational study of amino-functionalized silica surfaces: A density functional theory modeling (چکیده)
8 - Theoretical studies on the deacylation step of acylated Candida Antarctica lipase B; Structural and reaction pathway analysis (چکیده)
9 - Reaction mechanism and free energy profile for acylation of Candida Antarctica Lipase B with Methylcaprylate and Acetylcholine; Density functional theory calculation (چکیده)
10 - Tautomerism in pyridazin-3(2H)-one: A theoretical study usingimplicit/explicit solvation models (چکیده)
11 - Investigation of simple and water assisted tautomerism in a derivative of 1,3,4-oxadiazole: A DFT study (چکیده)