Molecular dynamics modelling of EGCG clusters on ceramide bilayers

2015 ◽  
Author(s):  
Jingjie Yeo ◽  
Yuan Cheng ◽  
Weifeng Li ◽  
Yong-Wei Zhang
Keyword(s):  
Molecular Dynamics ◽  
Dynamics Modelling

Real-Space X-Ray Pair Distribution Function Analysis and Molecular-Dynamics Modelling of Diflunisal Channel Hydrates

2020 ◽  
Author(s):  
Anuradha Pallipurath ◽  
Francesco Civati ◽  
Jonathan Skelton ◽  
Dean Keeble ◽  
Clare Crowley ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Structural Dynamics ◽  
First Principles ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Real Space ◽  
X Ray ◽  
Dynamics Modelling ◽  
Dynamics Simulations

X-ray pair distribution function analysis is used with first-principles molecular dynamics simulations to study the co-operative H<sub>2</sub>O binding, structural dynamics and host-guest interactions in the channel hydrate of diflunisal.

Gas cluster ion bombardment of GaAs: XPS depth profiles and molecular dynamics modelling

2021 ◽  
Author(s):  
Helen Oppong-Mensah ◽  
Mark A. Baker ◽  
Tim S. Nunney ◽  
Richard G. White ◽  
Jonathon England ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ion Bombardment ◽  
Depth Profiles ◽  
Cluster Ion ◽  
Dynamics Modelling

Molecular Dynamics Modelling of Polymer Materials

1989 ◽  
Vol 3 (1-3) ◽  
pp. 27-47 ◽  
Author(s):  
J. H. R. Clarke ◽  
D. Brown
Keyword(s):  
Molecular Dynamics ◽  
Polymer Materials ◽  
Dynamics Modelling

scholarly journals Atomistic modelling of frictional anisotropy of palladium nanoparticles on graphene

2021 ◽  
Vol 24 (1) ◽  
pp. 13301
Author(s):  
A.V. Khomenko ◽  
M.V. Zakharov
Keyword(s):  
Molecular Dynamics ◽  
Graphene Sheet ◽  
Angular Dependence ◽  
Friction Force ◽  
Palladium Nanoparticles ◽  
Short Range ◽  
Short Range Order ◽  
Atomistic Modelling ◽  
Dynamics Modelling ◽  
Contact Surfaces

This article is a continuation of our previous studies of the frictional anisotropy of metal nanoparticles on the surface of a graphene substrate for other temperature conditions. The friction force acting on palladium nanoparticles on a graphene sheet in various lateral directions is investigated using classical molecular dynamics modelling. Anisotropy is studied at high sliding speeds of nanoparticles consisting of 10000 atoms on the surface of graphene. The effect of incommensurability and short-range order of the contact surfaces of nanoparticles, as well as the graphene deformation lead to the absence of an expressed angular dependence of the friction force.

scholarly journals IN SILICO AND MOLECULAR DYNAMIC STUDIES OF NATURAL FLAVONOIDS FOR THEIR INHIBITORY PATTERN AGAINST INTERLEUKIN-6 (1ALU) AND TNF-Α (5MU8) FOR MANAGEMENT OF ULCERATIVE COLITIS

2021 ◽  
Vol 10 (6) ◽  
pp. 3766-3773
Author(s):  
Manish Kumar Gupta
Keyword(s):  
Ulcerative Colitis ◽  
Molecular Dynamics ◽  
Molecular Docking ◽  
Binding Affinity ◽  
Interleukin 6 ◽  
Dynamic Studies ◽  
Starting Point ◽  
Tnf Α ◽  
Ancient Times ◽  
Dynamics Modelling

The search for a prospective lead chemical is a time-consuming and complicated procedure that necessitates a lot of money, patience, and labour. Humans have been using phytochemicals, especially secondary metabolites, for this purpose since ancient times, and they are still on the hunt for even source for drug discovery. Natural flavonoids including rhamnetin, eupatorin, and primuletin are involved in the treatment of numerous biological diseases. The research focuses on molecular docking of 10 flavonoid compounds with the Interleukin-6 (1ALU) and TNF-α (5MU8) to assess the binding affinity at the binding location with the highest binding affinity. The flavonoid-protein complex with the highest binding affinity and interactions was studied using molecular dynamics modelling. With the Interleukin-6 (1ALU) and TNF-α (5MU8), the flavonoid naringin had the lowermost binding energy of 9.8 Kcal/mol. It took 20 nanoseconds to complete and yielded satisfactory results. The rhamnetin, eupatorin, and primuletin residues are more successful at maintaining flavonoid stability against Interleukin-6 (1ALU) and TNF-α (5MU8), according to the overall results of our simulation. These expected results will serve as a starting point for more investigation into the significance of their drug-likeliness properties in the management of ulcerative colitis.

scholarly journals Nonequilibrium chemo-electronic conversion of water on the nanosized YSZ: experiment and Molecular Dynamics modelling problem formulation

2017 ◽  
Vol 848 ◽  
pp. 012021 ◽  
Author(s):  
A S Doroshkevich ◽  
A I Lyubchyk ◽  
A K Islamov ◽  
V A Turchenko ◽  
V A Glazunova ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Problem Formulation ◽  
Modelling Problem ◽  
Dynamics Modelling
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