scholarly journals Hydrogen Bonding Structure and Dynamics of Water at the Dimyristoylphosphatidylcholine Lipid Bilayer Surface from a Molecular Dynamics Simulation†

2004 ◽  
Vol 108 (21) ◽  
pp. 6603-6610 ◽  
Author(s):  
Carlos F. Lopez ◽  
Steve O. Nielsen ◽  
Michael L. Klein ◽  
Preston B. Moore
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
Lipid Bilayer ◽  
Dynamics Simulation ◽  
Bonding Structure ◽  
Structure And Dynamics

Structure at the air/water interface in the presence of phenol: a study using heterodyne-detected vibrational sum frequency generation and molecular dynamics simulation

2018 ◽  
Vol 20 (5) ◽  
pp. 3002-3009 ◽  
Author(s):  
Ryoji Kusaka ◽  
Tatsuya Ishiyama ◽  
Satoshi Nihonyanagi ◽  
Akihiro Morita ◽  
Tahei Tahara
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
Organic Molecule ◽  
Sum Frequency Generation ◽  
Dynamics Simulation ◽  
Water Interface ◽  
Sum Frequency ◽  
Bonding Structure ◽  
Air Water Interface

A simple, neutral organic molecule, phenol, forms a specific hydrogen-bonding structure with water at the air/water interface.

Structural characteristics of hydrated protons in the conductive channels: effects of confinement and fluorination studied by molecular dynamics simulation

2016 ◽  
Vol 18 (35) ◽  
pp. 24198-24209 ◽  
Author(s):  
Ning Zhang ◽  
Yuechun Song ◽  
Xuehua Ruan ◽  
Xiaoming Yan ◽  
Zhao Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
Structural Characteristics ◽  
Cooperative Effect ◽  
Dynamics Simulation ◽  
Bonding Structure ◽  
Hydrated Protons

Fluorination and confinement have a cooperative effect on the hydrogen bonding structure of protons and water in nanochannels.

Molecular Dynamics Simulation of the Hydrogen Bonding Structure of Water Molecules Inside Carbon Nanotube

2013 ◽  
Author(s):  
Ning Zhang ◽  
Cong Chen ◽  
Yujing Feng ◽  
Qingnan Pang ◽  
Weizhong Li
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulation ◽  
Hydrogen Bonds ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Structure Of Water ◽  
Bonding Structure ◽  
Single File

The structure of water molecules inside (6, 6) carbon nanotube under two different conditions are studied using molecular dynamics simulation. The structural and thermodynamic properties of the single-file water chain along the nanotube help to determine the hydrogen bonds between water molecules inside the channel. The properties of the systems show that induced pressure and ionic environment have similar effects on the structure of the inner water molecules. However, the Na+ and Cl− ions lead the number of hydrogen bonds inside the nanotube to fluctuate a little more greatly than that under the induced pressure.

A multi-scale molecular dynamics simulation of PMAL facilitated delivery of siRNA

RSC Advances ◽  
2015 ◽  
Vol 5 (83) ◽  
pp. 68227-68233 ◽  
Author(s):  
Jipeng Li ◽  
Yiyun Ouyang ◽  
Xian Kong ◽  
Jingying Zhu ◽  
Diannan Lu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Lipid Bilayer ◽  
Dynamics Simulation ◽  
Lipid Bilayer Membranes ◽  
Bilayer Membranes ◽  
Multi Scale

PMAL as a novel carrier for the delivery of siRNA into lipid bilayer membranes.

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