Structural Properties of Carboxylic Acid Dimers Confined within the Urea Tunnel Structure: An MD Simulation Study

The dynamical and structural properties in two ionic liquid electrolytes (ILEs) based on [emim][TFSI] and [pyr13][TFSI] were compared as a function of LiTFSI salt concentrations using atomistic molecular dynamics (MD) simulations.

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A molecular simulation study on solvation free energy and structural properties of polycyclic aromatic hydrocarbons in supercritical water environment

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.114274 ◽

2020 ◽

Vol 318 ◽

pp. 114274

Author(s):

Weijing Ding ◽

Yunan Chen ◽

Zhiwei Ge ◽

Wen Cao ◽

Hui Jin

Keyword(s):

Free Energy ◽

Polycyclic Aromatic Hydrocarbons ◽

Structural Properties ◽

Molecular Simulation ◽

Supercritical Water ◽

Simulation Study ◽

Aromatic Hydrocarbons ◽

Water Environment ◽

Solvation Free Energy ◽

Polycyclic Aromatic

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MD Simulation Study of Ras/Raf Dissociation and the Resonating Structure of Deactivated Ras

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.20120065 ◽

2012 ◽

Vol 85 (12) ◽

pp. 1318-1328

Author(s):

Koji Ogata ◽

Jun-Wei Shen ◽

Satoshi Sugawa ◽

Shinichiro Nakamura

Keyword(s):

Simulation Study ◽

Md Simulation

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Membrane curvature and surface area per lipid affect the conformation and oligomeric state of HIV-1 fusion peptide: A combined FTIR and MD simulation study

Biochimica et Biophysica Acta (BBA) - Biomembranes ◽

10.1016/j.bbamem.2007.11.014 ◽

2008 ◽

Vol 1778 (4) ◽

pp. 945-953 ◽

Cited By ~ 9

Author(s):

Bogdan Barz ◽

Tuck C. Wong ◽

Ioan Kosztin

Keyword(s):

Surface Area ◽

Simulation Study ◽

Md Simulation ◽

Fusion Peptide ◽

Membrane Curvature ◽

Oligomeric State ◽

Area Per Lipid ◽

Hiv 1

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Structure of overheated metal clusters: MD simulation study

10.1063/1.4928261 ◽

2015 ◽

Author(s):

Alexander Vorontsov

Keyword(s):

Simulation Study ◽

Md Simulation ◽

Metal Clusters

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Theoretical and experimental studies on the electronic, optical, and structural properties of poly-pyrrole-2-carboxylic acid films

Chemical Physics ◽

10.1016/j.chemphys.2013.08.006 ◽

2013 ◽

Vol 425 ◽

pp. 91-95 ◽

Cited By ~ 2

Author(s):

Mauricio Foschini ◽

Hugo Santos Silva ◽

Raigna A. Silva ◽

Alexandre Marletta ◽

Débora Gonçalves

Keyword(s):

Carboxylic Acid ◽

Structural Properties ◽

Experimental Studies

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Effect of filler on thermodynamic and mechanical behaviour of asphalt mastic: a MD simulation study

International Journal of Pavement Engineering ◽

10.1080/10298436.2018.1535120 ◽

2018 ◽

Vol 21 (10) ◽

pp. 1248-1262 ◽

Cited By ~ 6

Author(s):

Xingyi Zhu ◽

Zhao Du ◽

Hongwei Ling ◽

Long Chen ◽

Yuhong Wang

Keyword(s):

Simulation Study ◽

Mechanical Behaviour ◽

Md Simulation ◽

Asphalt Mastic

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Different factors’ effect on the SWNT-fluorocarbon resin interaction: A MD simulation study

Computational Materials Science ◽

10.1016/j.commatsci.2010.04.038 ◽

2010 ◽

Vol 49 (1) ◽

pp. 148-157 ◽

Cited By ~ 20

Author(s):

Jie Xie ◽

Qingzhong Xue ◽

Huijuan Chen ◽

Adrian Keller ◽

Mingdong Dong

Keyword(s):

Simulation Study ◽

Md Simulation

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Escherichia coli O176 LPS structure and dynamics: A NMR spectroscopy and MD simulation study

Current Research in Structural Biology ◽

10.1016/j.crstbi.2020.04.004 ◽

2020 ◽

Vol 2 ◽

pp. 79-88 ◽

Cited By ~ 2

Author(s):

Dhilon S. Patel ◽

Pilar Blasco ◽

Göran Widmalm ◽

Wonpil Im

Keyword(s):

Escherichia Coli ◽

Nmr Spectroscopy ◽

Simulation Study ◽

Md Simulation ◽

Structure And Dynamics

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