Molecular dynamics simulation study of solvent effects on conformation and dynamics of polyethylene oxide and polypropylene oxide chains in water and in common organic solvents

Organic Solvents ◽

Simulation Study ◽

Solvent Effects ◽

Polyethylene Oxide ◽

Dynamics Simulation ◽

Polypropylene Oxide

Molecular Dynamics Simulation Study of Chlorophyll a in Different Organic Solvents

Journal of Chemical Theory and Computation ◽

10.1021/ct1004627 ◽

2011 ◽

Vol 7 (4) ◽

pp. 1131-1140 ◽

Cited By ~ 26

Author(s):

Khadga Karki ◽

Danilo Roccatano

Keyword(s):

Molecular Dynamics ◽

Chlorophyll A ◽

Organic Solvents ◽

Simulation Study ◽

Effect of Organic Solvents on Li+Ion Solvation and Transport in Ionic Liquid Electrolytes: A Molecular Dynamics Simulation Study

The Journal of Physical Chemistry B ◽

10.1021/jp510644k ◽

2015 ◽

Vol 119 (7) ◽

pp. 3085-3096 ◽

Cited By ~ 45

Author(s):

Zhe Li ◽

Oleg Borodin ◽

Grant D. Smith ◽

Dmitry Bedrov

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Organic Solvents ◽

Simulation Study ◽

Dynamics Simulation ◽

Ion Solvation ◽

Liquid Electrolytes ◽

Li Ion

Solvent Effects for the Hydrolysis Reaction of Dibenzyl ether in Supercritical Water: A Combined Density Functional Theory and Molecular Dynamics Simulation Study

Energy & Fuels ◽

10.1021/acs.energyfuels.9b03138 ◽

2019 ◽

Vol 33 (12) ◽

pp. 12685-12689 ◽

Cited By ~ 1

Author(s):

Hassan Alasiri ◽

Michael T. Klein

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Supercritical Water ◽

Simulation Study ◽

Solvent Effects ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Theory ◽

Dibenzyl Ether

Molecular dynamics simulation study of the response of polyurea to a shock

10.26226/morressier.5f5f8e69aa777f8ba5bd5f91 ◽

2020 ◽

Author(s):

Manva Manva

Keyword(s):

Molecular Dynamics ◽

Simulation Study ◽

Salient Structural Features of Human Lemur Tyrosine Kinase 3 (LMTK3) Domain from Molecular Dynamics Simulation Study

Current Biotechnology ◽

10.2174/2213529404666180125161856 ◽

2018 ◽

Vol 7 (4) ◽

pp. 309-316

Author(s):

Himakshi Sarma ◽

Venkata Satish Kumar Mattaparthi

Keyword(s):

Molecular Dynamics ◽

Tyrosine Kinase ◽

Simulation Study ◽

Structural Features ◽

Ab initio path integral molecular dynamics simulation study on the dihydrogen bond of NH4+⋯BeH2

Chemical Physics Letters ◽

10.1016/j.cplett.2005.05.035 ◽

2005 ◽

Vol 410 (1-3) ◽

pp. 54-58 ◽

Cited By ~ 12

Author(s):

Aiko Hayashi ◽

Motoyuki Shiga ◽

Masanori Tachikawa

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Path Integral ◽

Simulation Study ◽

Dynamics Simulation ◽

Dihydrogen Bond

Anomalous pressure dependence of the structure factor in 1,4-polybutadiene melts: A molecular dynamics simulation study

Physical Review E ◽

10.1103/physreve.70.011804 ◽

2004 ◽

Vol 70 (1) ◽

Cited By ~ 11

Author(s):

Dmitry Bedrov ◽

Grant D. Smith ◽

Wolfgang Paul

Keyword(s):

Molecular Dynamics ◽

Simulation Study ◽

Pressure Dependence ◽

Structure Factor ◽

Regimes of Flow over Complex Structures of Endothelial Glycocalyx: A Molecular Dynamics Simulation Study

Scientific Reports ◽

10.1038/s41598-018-24041-7 ◽

2018 ◽

Vol 8 (1) ◽

Cited By ~ 6

Author(s):

Xi Zhuo Jiang ◽

Muye Feng ◽

Yiannis Ventikos ◽

Kai H. Luo

Keyword(s):

Molecular Dynamics ◽

Simulation Study ◽

Dynamics Simulation ◽

Endothelial Glycocalyx ◽

Complex Structures

Molecular dynamics simulation study of the effect of a strong electric field on the structure of a poly(oxyethylene) chain in explicit solvents

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.116622 ◽

2021 ◽

pp. 116622

Author(s):

Šárka Dědičová ◽

Jan Dočkal ◽

Filip Moučka ◽

Jan Jirsák

Keyword(s):

Molecular Dynamics ◽

Electric Field ◽

Simulation Study ◽

Strong Electric Field ◽

Iron coordination to pyochelin siderophore influences dynamics of FptA receptor from Pseudomonas aeruginosa: a molecular dynamics simulation study

BioMetals ◽

10.1007/s10534-021-00332-x ◽

2021 ◽

Author(s):

Sana Manzoor ◽

Ayaz Ahmed ◽

Syed Tarique Moin

Keyword(s):

Molecular Dynamics ◽

Pseudomonas Aeruginosa ◽

Simulation Study ◽

Dynamics Simulation ◽

Iron Coordination