scholarly journals Synthesis, NMR structural characterization and molecular modeling of substituted thiosemicarbazones and semicarbazones using DFT calculations to prove the syn/anti isomer formation

2014 ◽  
Vol 52 (3) ◽  
pp. 98-105 ◽  
Author(s):  
T. K. Venkatachalam ◽  
Gregory K. Pierens ◽  
David C. Reutens
Keyword(s):  
Molecular Modeling ◽  
Dft Calculations ◽  
Structural Characterization ◽  
Anti Isomer

scholarly journals Structural Characterization of a Recombinant Fusion Protein by Instrumental Analysis and Molecular Modeling

PLoS ONE ◽  
2013 ◽  
Vol 8 (3) ◽  
pp. e57642 ◽  
Author(s):  
Zhigang Wu ◽  
Peng Zhou ◽  
Xiaoxin Li ◽  
Hui Wang ◽  
Delun Luo ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Fusion Protein ◽  
Structural Characterization ◽  
Recombinant Fusion Protein ◽  
Instrumental Analysis

Ditopic hybrid ligands with an isoxazole ring in the central unit: synthesis, structural characterization and molecular modeling

2021 ◽  
pp. 131129
Author(s):  
Bogdan-Ionel Bratanovici ◽  
Corneliu Cojocaru ◽  
Alina Nicolescu ◽  
Mihaela Dascălu ◽  
Gheorghe Roman
Keyword(s):  
Molecular Modeling ◽  
Structural Characterization ◽  
Central Unit ◽  
Isoxazole Ring ◽  
Hybrid Ligands

Synthesis, structural characterization, DFT calculations and antiproliferative evaluation of novel spirohydantoin derivatives containing a substituted benzyl moiety

2019 ◽  
Vol 1180 ◽  
pp. 48-62
Author(s):  
Anita M. Lazić ◽  
Lidija D. Radovanović ◽  
Bojan Đ. Božić ◽  
Biljana Đ. Božić Nedeljković ◽  
Vesna D. Vitnik ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Structural Characterization

Potent cyclometallated Pd(ii) antitumor complexes bearing α-amino acids: synthesis, structural characterization, DNA/BSA binding, cytotoxicity and molecular dynamics simulation

2020 ◽  
Vol 49 (42) ◽  
pp. 14891-14907
Author(s):  
Sedigheh Abedanzadeh ◽  
Kazem Karami ◽  
Mostafa Rahimi ◽  
Masoud Edalati ◽  
Mozhgan Abedanzadeh ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Amino Acids ◽  
Molecular Modeling ◽  
Molecular Dynamics Simulation ◽  
Structural Characterization ◽  
Dynamics Simulation ◽  
Bsa Binding ◽  
Modeling Studies ◽  
Molecular Modeling Studies ◽  
Antitumor Complexes

Synthesis, characterization, spectroscopic, biological, and molecular modeling studies on the DNA/BSA binding interactions of new cyclometallated Pd(ii) complexes bearing α-amino acids were investigated.

Understanding the properties of dithienylethenes functionalized for supramolecular self-assembly: a molecular modeling study

2020 ◽  
Vol 22 (13) ◽  
pp. 6942-6952 ◽  
Author(s):  
Laura Le Bras ◽  
Roxanne Berthin ◽  
Ismaïl Hamdi ◽  
Maroua Louati ◽  
Stéphane Aloïse ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Modeling ◽  
Dft Calculations ◽  
Self Assembly ◽  
Supramolecular Assemblies ◽  
Molecular Modeling Study ◽  
Td Dft ◽  
Modeling Study

The behaviour of light-responsive supramolecular assemblies is rationalized with the help of molecular dynamics and TD-DFT calculations.

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