Journal of Molecular Modeling
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Published By Springer-Verlag

0948-5023, 1610-2940
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A molecular modeling on the boron trichloride gas detection by S- and Cr-doped graphyne

2022 ◽  
Vol 28 (2) ◽  
Author(s):  
Lianxue Wu ◽  
Hongyu Zhang
Keyword(s):  
Molecular Modeling ◽  
Gas Detection ◽  
Boron Trichloride

scholarly journals Comparison of green bio-based cerium/alginate vs. copper/alginate beads: a study of vibrational and thermal properties using experimental and theoretical methods

2022 ◽  
Vol 28 (2) ◽  
Author(s):  
Mohammed Elhoudi ◽  
Rachid Oukhrib ◽  
Christian A. Celaya ◽  
Daniel G. Araiza ◽  
Youness Abdellaoui ◽  
...  
Keyword(s):  
Thermal Properties ◽  
Alginate Beads ◽  
Theoretical Methods

Ursolic acid as a potential inhibitor of Mycobacterium tuberculosis cytochrome bc1 oxidase—a molecular modelling perspective

2022 ◽  
Vol 28 (2) ◽  
Author(s):  
Ntombikayise Tembe ◽  
Kgothatso E. Machaba ◽  
Umar Ndagi ◽  
Hezekiel M. Kumalo ◽  
Ndumiso N. Mhlongo
Keyword(s):  
Mycobacterium Tuberculosis ◽  
Ursolic Acid ◽  
Molecular Modelling ◽  
Cytochrome Bc1 ◽  
Potential Inhibitor

scholarly journals Synthesis, photophysical, electrochemical, and DFT examinations of two new organic dye molecules based on phenothiazine and dibenzofuran

2022 ◽  
Vol 28 (2) ◽  
Author(s):  
K. Periyasamy ◽  
P. Sakthivel ◽  
G. Venkatesh ◽  
P. M. Anbarasan ◽  
P. Vennila ◽  
...  
Keyword(s):  
Organic Dye ◽  
Dye Molecules

Structural and molecular properties of complexes of biomolecules and metal–organic frameworks: dispersion-corrected DFT treatment

2022 ◽  
Vol 28 (2) ◽  
Author(s):  
Anahita Bakhshandeh ◽  
Fatemeh Ardestani ◽  
Hamid Reza Ghorbani ◽  
Masoud Darvish Ganji
Keyword(s):  
Metal Organic Frameworks ◽  
Molecular Properties ◽  
Metal Organic

scholarly journals Prediction of molecular interactions and physicochemical properties relevant for vasopressin V2 receptor antagonism

2022 ◽  
Vol 28 (2) ◽  
Author(s):  
Ania de la Nuez Veulens ◽  
Yoanna M. Álvarez Ginarte ◽  
Rolando E. Rodríguez Fernandez ◽  
Fabrice Leclerc ◽  
Luis A. Montero Cabrera
Keyword(s):  
Physicochemical Properties ◽  
Molecular Interactions ◽  
Receptor Antagonism ◽  
Vasopressin V2 Receptor ◽  
V2 Receptor

Tuning the properties of truxene by successive substitution of nitrogen and sulphur heteroatoms: a DFT insight

2022 ◽  
Vol 28 (1) ◽  
Author(s):  
Deeksha R ◽  
Deepak Kumar
Keyword(s):  
Successive Substitution
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