نمایش نتایج جستجو برای
نام مجله: Journal of Molecular Graphics and Modelling
موارد یافت شده: 23
1 - Impact of surface-active ionic solutions on the structure and function of laccase from trametes versicolor: Insights from molecular dynamics simulations (چکیده)2 - Effect of CNT over structural properties of SAPO-34 in MTO process: Experimental and molecular simulation studies (چکیده)
3 - Understanding the effects of building block rings of π electron-rich organic photocatalysts in CO2 transformation to amino acids (چکیده)
4 - Electronic transport on the two state “ON–OFF” of 1,3,3-trimethylindolino-6′-nitrobenzopyrylospiran as a light-driven molecular optical switch: A first-principle study (چکیده)
5 - Nitronium salts as mild and inexpensive oxidizing reagents toward designing efficient strategies in organic syntheses; A mechanistic investigation based on the DFT insights (چکیده)
6 - Molecular dynamics simulation of drug delivery across the cell membrane by applying gold nanoparticle carrier: Flutamide as hydrophobic and glutathione as hydrophilic drugs as the case studies (چکیده)
7 - Adsorption and diffusion of the H2/CO2/CO/MeOH/EtOH mixture into the ZIF-7 using molecular simulation (چکیده)
8 - Molecular dynamic simulation studies of adsorption and diffusion behaviors of methanol and ethanol through ZSM-5 zeolite (چکیده)
9 - Validation of potential energy distribution by VEDA in vibrational assignment some of β-diketones; comparison of theoretical predictions and experimental vibration shifts upon deutration (چکیده)
10 - Solving the α-helix correspondence problem at medium-resolution Cryo-EM maps through modeling and 3D matching (چکیده)
11 - The effect of anion on aggregation of amino acid ionic liquid: Atomistic simulation (چکیده)
12 - Effects of the deglycosylation on the structure and activity of chloroperoxidase: Molecular dynamics simulation approach (چکیده)
13 - DFT investigation on the selective complexation of Fe3+ and Al3+ with hydroxypyridinones used for treatment of the aluminium and iron overload diseases (چکیده)
14 - Effects of synergistic and non-synergistic anions on the iron binding site from serum transferrin: A molecular dynamic simulation analysis (چکیده)
15 - Glucose derivatives substitution and cyclic peptide diameter effects on the stability of the self-assembled cyclic peptide nanotubes; a joint QM/MD study (چکیده)
16 - Molecular dynamics simulation study: The decryption of bi and tri aromatics behavior with NaX zeolite (چکیده)
17 - Thermo-mechanical properties of boron nitride nanoribbons: A molecular dynamics simulation study (چکیده)
18 - Thermal conductivity and heat transport properties of nitrogen-doped graphene (چکیده)
19 - Configurational study of amino-functionalized silica surfaces: A density functional theory modeling (چکیده)
20 - Theoretical studies on the deacylation step of acylated Candida Antarctica lipase B; Structural and reaction pathway analysis (چکیده)
21 - Reaction mechanism and free energy profile for acylation of Candida Antarctica Lipase B with Methylcaprylate and Acetylcholine; Density functional theory calculation (چکیده)
22 - Tautomerism in pyridazin-3(2H)-one: A theoretical study usingimplicit/explicit solvation models (چکیده)
23 - Investigation of simple and water assisted tautomerism in a derivative of 1,3,4-oxadiazole: A DFT study (چکیده)
