Stability of ion triplets in ionic liquid/lithium salt solutions: Insights from implicit and explicit solvent models and molecular dynamics simulations

Lithium Salt ◽

Liquid Lithium ◽

Salt Solutions ◽

Solvent Models ◽

Explicit Solvent ◽

Dynamics Simulations ◽

Improvement of Sampling Efficiency through Combined use of Molecular Dynamics Simulations with Implicit and Explicit Solvent Models

Biophysical Journal ◽

10.1016/j.bpj.2012.11.961 ◽

2013 ◽

Vol 104 (2) ◽

pp. 170a-171a ◽

Cited By ~ 1

Author(s):

Hiroko X. Kondo ◽

Noriaki Okimoto ◽

Makoto Taiji

Keyword(s):

Molecular Dynamics ◽

Sampling Efficiency ◽

Solvent Models ◽

Explicit Solvent ◽

Combined Use ◽

Dynamics Simulations ◽

1PT188 Improvement of sampling efficiency through combined use of molecular dynamics simulations with implicit and explicit solvent models(The 50th Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.52.s101_2 ◽

2012 ◽

Vol 52 (supplement) ◽

pp. S101

Author(s):

Hiroko Kondo ◽

Noriaki Okimoto ◽

Makoto Taiji

Keyword(s):

Molecular Dynamics ◽

Annual Meeting ◽

Sampling Efficiency ◽

Solvent Models ◽

Explicit Solvent ◽

Combined Use ◽

Biophysical Society ◽

Dynamics Simulations ◽

Molecular dynamics simulations of poly(dA)·poly(dT): Comparisons between implicit and explicit solvent representations

Biopolymers ◽

10.1002/bip.360331005 ◽

1993 ◽

Vol 33 (10) ◽

pp. 1537-1552 ◽

Cited By ~ 23

Author(s):

V. Fritsch ◽

G. Ravishanker ◽

D. L Beveridge ◽

E. Westhof

Keyword(s):

Molecular Dynamics ◽

Explicit Solvent ◽

Dynamics Simulations ◽

Prediction, refinement, and persistency of transmembrane helix dimers in lipid bilayers using implicit and explicit solvent/lipid representations: Microsecond molecular dynamics simulations of ErbB1/B2 and EphA1

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.24192 ◽

2012 ◽

Vol 81 (3) ◽

pp. 365-376 ◽

Cited By ~ 18

Author(s):

Liqun Zhang ◽

Alexander J. Sodt ◽

Richard M. Venable ◽

Richard W. Pastor ◽

Matthias Buck

Keyword(s):

Molecular Dynamics ◽

Lipid Bilayers ◽

Transmembrane Helix ◽

Explicit Solvent ◽

Dynamics Simulations ◽

Molecular dynamics simulations of the aqueous interface with the [BMI][PF6] ionic liquid: comparison of different solvent models

Physical Chemistry Chemical Physics ◽

10.1039/b608218a ◽

2006 ◽

Vol 8 (36) ◽

pp. 4166 ◽

Cited By ~ 45

Author(s):

G. Chevrot ◽

R. Schurhammer ◽

G. Wipff

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Solvent Models ◽

Interfacial Polarization and Ionic Structure at the Ionic Liquid–Metal Interface Studied by Vibrational Spectroscopy and Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c11232 ◽

2021 ◽

Vol 125 (10) ◽

pp. 2741-2753

Author(s):

Matthew J. Voegtle ◽

Tanmoy Pal ◽

Anuj K. Pennathur ◽

Sevan Menachekanian ◽

Joel G. Patrow ◽

...

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Liquid Metal ◽

Vibrational Spectroscopy ◽

Interfacial Polarization ◽

Ionic Structure ◽

Metal Interface ◽

Understanding Structural and Transport Properties of Dissolved Li 2 S 8 in Ionic Liquid Electrolytes through Molecular Dynamics Simulations

ChemPhysChem ◽

10.1002/cphc.202000555 ◽

2021 ◽

Vol 22 (4) ◽

pp. 419-429

Author(s):

Tianyuan Hu ◽

Yanlei Wang ◽

Feng Huo ◽

Hongyan He ◽

Suojiang Zhang

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Transport Properties ◽

Liquid Electrolytes ◽

Solvent behavior of an ionic liquid set around a cellulose Iβ crystallite model through molecular dynamics simulations

Cellulose ◽

10.1007/s10570-021-03992-7 ◽

2021 ◽

Author(s):

Joel A. Sánchez-Badillo ◽

Marco Gallo ◽

José G. Rutiaga-Quiñones ◽

Pablo López-Albarrán

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Cellulose Iβ ◽

Concentration-Dependent Hydrogen Bond Behavior of Ethylammonium Nitrate Protic Ionic Liquid–Water Mixtures Explored by Molecular Dynamics Simulations

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.7b00205 ◽

2017 ◽

Vol 62 (8) ◽

pp. 2340-2349 ◽

Cited By ~ 15

Author(s):

Yiping Huang ◽

Zheng Wan ◽

Zhen Yang ◽

Yuanhui Ji ◽

Li Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Ionic Liquid ◽

Liquid Water ◽

Protic Ionic Liquid ◽

Bond Behavior ◽

Ethylammonium Nitrate ◽

1P242 1I1435 Analysis of the effect of water molecules on lipid bilayer dynamics in aqueous salt solutions using molecular dynamics simulations(Biol & Artifi memb.:Dynamics,Oral Presentations,The 48th Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.50.s62_2 ◽

2010 ◽

Vol 50 (supplement2) ◽

pp. S62

Author(s):

Rina Kagawa ◽

Yoshinori Hirano ◽

Kenji Yasuoka ◽

Masato Yasui

Keyword(s):

Molecular Dynamics ◽

Annual Meeting ◽

Lipid Bilayer ◽

Water Molecules ◽

Salt Solutions ◽

Aqueous Salt Solutions ◽

Biophysical Society ◽

Dynamics Simulations ◽

Oral Presentations