Sorptive Characteristics of Organomontmorillonite toward Organic Compounds: A Combined LFERs and Molecular Dynamics Simulation Study

Organic Compounds ◽

Simulation Study ◽

Solubility of Organic Compounds in Water/Octanol Systems. A Expanded Ensemble Molecular Dynamics Simulation Study of logPParameters

The Journal of Physical Chemistry B ◽

10.1021/jp0036902 ◽

2001 ◽

Vol 105 (32) ◽

pp. 7775-7782 ◽

Cited By ~ 49

Author(s):

Alexander P. Lyubartsev ◽

Sven P. Jacobsson ◽

Göran Sundholm ◽

Aatto Laaksonen

Keyword(s):

Molecular Dynamics ◽

Organic Compounds ◽

Simulation Study ◽

Dynamics Simulation ◽

Expanded Ensemble

Molecular dynamics simulation study on the structure II clathrate-hydrates of methane + cyclic organic compounds

Petroleum Science and Technology ◽

10.1080/10916466.2016.1194860 ◽

2016 ◽

Vol 34 (14) ◽

pp. 1226-1232 ◽

Cited By ~ 3

Author(s):

M. Gharebeiglou ◽

H. Erfan-Niya ◽

Sh. Izadkhah

Keyword(s):

Molecular Dynamics ◽

Organic Compounds ◽

Simulation Study ◽

Clathrate Hydrates ◽

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

Effect of urea and trimethyl N-oxide on the structure of parathyroid hormone (1-34): A molecular dynamics simulation study

10.1063/5.0017487 ◽

2020 ◽

Author(s):

Mayank Pal ◽

Dibyendu Bandyopadhyay ◽

Niharendu Choudhury

Keyword(s):

Molecular Dynamics ◽

Parathyroid Hormone ◽

Simulation Study ◽