New Topological Indices for Substituents (Molecular Fragments)

1994 ◽  
Vol 2 (1-2) ◽  
pp. 1-16 ◽  
Author(s):  
A. T. Balaban ◽  
C. Catana
Keyword(s):  
Topological Indices ◽  
Molecular Fragments

Topological indices for molecular fragments and new graph invariants

1988 ◽  
Vol 2 (4) ◽  
pp. 347-375 ◽  
Author(s):  
Ovanes Mekenyan ◽  
Danail Bonchev ◽  
Alexandru Balaban
Keyword(s):  
Topological Indices ◽  
Molecular Fragments ◽  
Graph Invariants

Quasi-Barrierless Submolecular Motion in Mechanically Interlocked Carbon Nanotubes

2020 ◽  
Author(s):  
Julia Villalva ◽  
Belén Nieto-Ortega ◽  
Manuel Melle-Franco ◽  
Emilio Pérez
Keyword(s):  
Density Functional ◽  
Close Contact ◽  
Tight Binding ◽  
Energetic Cost ◽  
Molecular Fragments ◽  
Activation Barriers ◽  
Flat Surfaces ◽  
Different Types ◽  
Atomically Flat ◽  
Derivatives Of

The motion of molecular fragments in close contact with atomically flat surfaces is still not fully understood. Does a more favourable interaction imply a larger barrier towards motion even if there are no obvious minima? Here, we use mechanically interlocked rotaxane-type derivatives of SWNTs (MINTs) featuring four different types of macrocycles with significantly different affinities for the SWNT thread as models to study this problem. Using molecular dynamics, we find that there is no direct correlation between the interaction energy of the macrocycle with the SWNT and its ability to move along or around it. Density functional tight-binding calculations reveal small (<2.5 Kcal·mol-1) activation barriers, the height of which correlates with the commensurability of the aromatic moieties in the macrocycle with the SWNT. Our results show that macrocycles in MINTs rotate and translate freely around and along SWNTs at room temperature, with an energetic cost lower than the rotation around the C−C bond in ethane.<br>

Structural and chemical characteristics of model molecular fragments petroleum resins

2018 ◽  
Vol 59 (3) ◽  
Author(s):  
S.A. Shutkova ◽  
◽  
M.Yu. Dolomatov ◽  
M.M. Dolomatova ◽  
A.M. Petrov ◽  
...  
Keyword(s):  
Chemical Characteristics ◽  
Molecular Fragments

Molecular Topological Properties of Alkylating Agents Based Anticancer Drug Candidates Via Some Ve-degree Topological Indices

2020 ◽  
Vol 16 (2) ◽  
pp. 190-195 ◽  
Author(s):  
Süleyman Ediz ◽  
Murat Cancan
Keyword(s):  
Anticancer Drugs ◽  
Anticancer Drug ◽  
Alkylating Agents ◽  
Topological Indices ◽  
Pharmacological Properties ◽  
Topological Properties ◽  
Drug Candidates ◽  
New Drug ◽  
Atom Bond ◽  
Dual Target

Background: Reckoning molecular topological indices of drug structures gives the data about the underlying topology of these drug structures. Novel anticancer drugs have been leading by researchers to produce ideal drugs. Materials and Methods: Pharmacological properties of these new drug agents explored by utilizing simulation strategies. Topological indices additionally have been utilized to research pharmacological properties of some drug structures. Novel alkylating agents based anticancer drug candidates and ve-degree molecular topological indices have been introduced recently. Results and Conclusion: In this study we calculate ve-degree atom-bond connectivity, harmonic, geometric-arithmetic and sum-connectivity molecular topological indices for the newly defined alkylating agents based dual-target anticancer drug candidates.

On Certain Topological Indices of Titanium dioxide Nanosheet and Nanotube.

2018 ◽  
Vol 8 (2) ◽  
pp. 309-316 ◽  
Author(s):  
S. Prabhu ◽  
M. Arulperumjothi ◽  
G. Murugan
Keyword(s):  
Titanium Dioxide ◽  
Topological Indices

scholarly journals Topological Indices of Some Chemical Structures Applied for the Treatment of COVID-19 Patients

2020 ◽  
pp. 1-15 ◽  
Author(s):  
Sourav Mondal ◽  
Nilanjan De ◽  
Anita Pal
Keyword(s):  
Topological Indices ◽  
Chemical Structures
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