Experimental validation and molecular dynamics simulation of removal of PO residue on Co surface by alkaline cleaning solution with different functional groups

2021 ◽  
Vol 610 ◽  
pp. 125932 ◽  
Author(s):  
Xiaoqin Sun ◽  
Shihao Zhang ◽  
Mengrui Liu ◽  
Baimei Tan ◽  
Yangang He ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Functional Groups ◽  
Experimental Validation ◽  
Dynamics Simulation ◽  
Cleaning Solution ◽  
Alkaline Cleaning

scholarly journals Molecular Dynamics Simulation of Site-Directed Spin Labeling: Experimental Validation in Muscle Fibers

2002 ◽  
Vol 83 (4) ◽  
pp. 1854-1866 ◽  
Author(s):  
Leslie E.W. LaConte ◽  
Vincent Voelz ◽  
Wendy Nelson ◽  
Michael Enz ◽  
David D. Thomas
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Experimental Validation ◽  
Muscle Fibers ◽  
Spin Labeling ◽  
Dynamics Simulation ◽  
Site Directed Spin Labeling

Molecular dynamics simulation and experimental validation by X-ray data of hydroxyapatite crystalline structures

2018 ◽  
Vol 470 ◽  
pp. 60-67 ◽  
Author(s):  
Carla L.M. Camargo ◽  
Neuman S. Resende ◽  
Carlos A.C. Perez ◽  
Charlles R.A. Abreu ◽  
Vera M.M. Salim ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Experimental Validation ◽  
Dynamics Simulation ◽  
X Ray ◽  
Crystalline Structures

Rheological and Structural Properties of Associated Polymer Networks Studied via Nonequilibrium Molecular Dynamics Simulation

2021 ◽  
Author(s):  
Yuankun Peng ◽  
Tongkui Yue ◽  
Sai Li ◽  
Ke Gao ◽  
Yachen Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Structural Properties ◽  
Functional Groups ◽  
Molecular Level ◽  
Polymer Networks ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Nonequilibrium Molecular Dynamics ◽  
Nonequilibrium Molecular Dynamics Simulation

An intensive understanding of the rheological and structural properties of polymer physical networks formed via the associative functional groups at the molecular level is still lacking. Herein, we employed coarse-grained...

scholarly journals In Silico Comprehensive Study for Finding Potential Anti Biofilm Inhibiting Phyto-Chemical by Homology Modeling, Virtual Screening, Docking and Molecular Dynamics Simulation

2021 ◽  
Vol 8 (3) ◽  
Author(s):  
Ashutosh Nayak
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Biofilm Formation ◽  
Large Scale ◽  
Experimental Validation ◽  
Low Cost ◽  
Dynamics Simulation ◽  
Essential Requirement ◽  
Self Defense ◽  
Comprehensive Study

Biofilm is an essential requirement of microbes for its propagation and it helps in self-defense against antibiotics and adverse environmental factors. But a boon for bacteria has unfavorable economic and health implications on humans. The sheer scale of biofilm formation makes it very difficult for a prepared industrial inhibitor to be economically feasible. This is where Phyto-chemicals can be used as a potential inhibitor because of its low cost of production and easy availability to be used on such a large scale. In this study, we aim to find a potential Phyto-chemical ligand for a Cellulose synthesizing protein BcsF for Salmonella typhimurium (strain LT2 / SGSC1412) which is one of the leading species of microbe that responsible for a biofilm-forming matrix. By screening antibacterial Phyto-chemical against our protein, we found that Procyanidin (Pubchem id 124017) had the least binding energy, which can be taken as a probable anti-biofilm agent for experimental validation.

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