scholarly journals Structural Transitions of Confined Model Proteins: Molecular Dynamics Simulation and Experimental Validation

2006 ◽  
Vol 90 (9) ◽  
pp. 3224-3238 ◽  
Author(s):  
Diannan Lu ◽  
Zheng Liu ◽  
Jianzhong Wu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Experimental Validation ◽  
Dynamics Simulation ◽  
Structural Transitions

Molecular Dynamics Simulation of the pH-Induced Structural Transitions in CTAB/NaSal Solution

Langmuir ◽  
2017 ◽  
Vol 34 (1) ◽  
pp. 351-358 ◽  
Author(s):  
Hui Yan ◽  
Zhe Han ◽  
Kaiming Li ◽  
Guangyong Li ◽  
Xilian Wei
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Structural Transitions

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

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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