Molecular insight into binding behavior of polyphenol (rutin) with beta lactoglobulin: Spectroscopic, molecular docking and MD simulation studies

2018 ◽  
Vol 269 ◽  
pp. 511-520 ◽  
Author(s):  
Nasser Abdulatif Al-Shabib ◽  
Javed Masood Khan ◽  
Ajamaluddin Malik ◽  
Mohammad A. Alsenaidy ◽  
Md Tabish Rehman ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Md Simulation ◽  
Simulation Studies ◽  
Binding Behavior ◽  
Beta Lactoglobulin ◽  
Insight Into

2/3D-QSAR, molecular docking and MD simulation studies of FtsZ protein targeting benzimidazoles derivatives

2019 ◽  
Vol 78 ◽  
pp. 398-413 ◽  
Author(s):  
Shahzaib Ahamad ◽  
Asimul Islam ◽  
Faizan Ahmad ◽  
Neeraj Dwivedi ◽  
Md. Imtaiyaz Hassan
Keyword(s):  
Molecular Docking ◽  
Md Simulation ◽  
Protein Targeting ◽  
3D Qsar ◽  
Simulation Studies ◽  
Ftsz Protein

scholarly journals Screening of potential drug from Azadirachta Indica (Neem) extracts for SARS-CoV-2: An insight from molecular docking and MD-simulation studies

2021 ◽  
Vol 1227 ◽  
pp. 129390
Author(s):  
Nabajyoti Baildya ◽  
Abdul Ashik Khan ◽  
Narendra Nath Ghosh ◽  
Tanmoy Dutta ◽  
Asoke P. Chattopadhyay
Keyword(s):  
Molecular Docking ◽  
Azadirachta Indica ◽  
Md Simulation ◽  
Simulation Studies ◽  
Potential Drug

Molecular Dynamics Investigation of Two-Dimensional Atomic-Scale Friction

1994 ◽  
Vol 116 (2) ◽  
pp. 225-231 ◽  
Author(s):  
D. E. Kim ◽  
N. P. Suh
Keyword(s):  
Molecular Dynamics ◽  
Frictional Force ◽  
Md Simulation ◽  
Atomic Scale ◽  
Two Dimensional ◽  
Simulation Studies ◽  
Adhesive Interaction ◽  
Lennard Jones ◽  
Type Crystal ◽  
Insight Into

Molecular dynamics (MD) simulation studies of two-dimensional atomic-scale frictional force are presented. The motivation for this work is to gain insight into the effects of interatomic forces on the frictional phenomena. Instantaneous friction coefficients are calculated for an atom scanning across the surface of a two-dimensional Lennard-Jones type crystal in both static and dynamic modes. It is found that net frictional force can arise even in the absence of adhesive interaction between the scanning atom and the substrate. Furthermore, in the case of nondestructive sliding the frictional interaction leads to increase in the substrate temperature which can be calculated.

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