Molecular Dynamics Simulation Study of 18-Crown-6 in Aqueous Solution. 2. Free Energy Profile for the Association 18C6.cntdot. .cntdot. .cntdot.K+ in Water

The Journal of Physical Chemistry ◽

10.1021/j100015a003 ◽

1995 ◽

Vol 99 (15) ◽

pp. 5240-5246 ◽

Author(s):

Thomas Kowall ◽

Alfons Geiger

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Energy Profile ◽

Free Energy Profile

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Free Energy Profile of RNA Hairpins: A Molecular Dynamics Simulation Study

Biophysical Journal ◽

10.1016/j.bpj.2009.10.040 ◽

2010 ◽

Vol 98 (4) ◽

pp. 627-636 ◽

Author(s):

Nan-Jie Deng ◽

Piotr Cieplak

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Energy Profile ◽

Free Energy Profile ◽

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Free Energy Profile of APOBEC3G Protein Calculated by a Molecular Dynamics Simulation

Biology ◽

10.3390/biology1020245 ◽

2012 ◽

Vol 1 (2) ◽

pp. 245-259

Author(s):

Yoshifumi Fukunishi ◽

Saki Hongo ◽

Masami Lintuluoto ◽

Hiroshi Matsuo

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Energy Profile ◽

Free Energy Profile

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Relation between Anharmonicity of Free-Energy Profile and Spectroscopy in Solvation Dynamics: Differences in Spectral Broadening and Peak Shift in Transient Hole-Burning Spectroscopy Studied by Equilibrium Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.9b04711 ◽

2019 ◽

Vol 123 (32) ◽

pp. 7036-7042 ◽

Author(s):

Tsuyoshi Yamaguchi ◽

Norio Yoshida ◽

Katsura Nishiyama

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Hole Burning ◽

Solvation Dynamics ◽

Energy Profile ◽

Spectral Broadening ◽

Free Energy Profile

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1E1400 Free energy profile for binding of ADP to Hsp90 with molecular dynamics simulation(Proteins: Property I,Oral Presentation,The 50th Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.52.s27_1 ◽

2012 ◽

Vol 52 (supplement) ◽

pp. S27

Author(s):

Kazutomo Kawaguchi ◽

Hiroyuki Takagi ◽

Masashi Iwayama ◽

Megumi Nishimura ◽

Hiroaki Saito ◽

...

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Annual Meeting ◽

Oral Presentation ◽

Dynamics Simulation ◽

Energy Profile ◽

Free Energy Profile ◽

Biophysical Society

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Treatment of rotational isomers in free energy calculations. II. Molecular dynamics simulation study of 18‐crown‐6 in aqueous solution as an example of systems with large numbers of rotational isomeric states

The Journal of Chemical Physics ◽

10.1063/1.456896 ◽

1989 ◽

Vol 91 (6) ◽

pp. 3631-3637 ◽

Author(s):

T. P. Straatsma ◽

J. A. McCammon

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Free Energy Calculations ◽

Dynamics Simulation ◽

Energy Calculations ◽

Rotational Isomers ◽

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Effects of Urea, Tetramethyl Urea, and TrimethylamineN-Oxide on Aqueous Solution Structure and Solvation of Protein Backbones: A Molecular Dynamics Simulation Study

The Journal of Physical Chemistry B ◽

10.1021/jp9084926 ◽

2010 ◽

Vol 114 (1) ◽

pp. 557-568 ◽

Author(s):

Haiyan Wei ◽

Yubo Fan ◽

Yi Qin Gao

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Solution Structure ◽

Dynamics Simulation ◽

Protein Backbones

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Free energy and scalings for polymer translocation through a nanopore: A molecular dynamics simulation study combined with milestoning

Physics Letters A ◽

10.1016/j.physleta.2011.12.014 ◽

2012 ◽

Vol 376 (4) ◽

pp. 290-292 ◽

Author(s):

Xiang-Gui Xue ◽

Li Zhao ◽

Zhong-Yuan Lu ◽

Ze-Sheng Li

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Polymer Translocation

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Solid−Liquid Interfacial Free Energy of Water: A Molecular Dynamics Simulation Study

Journal of Chemical Theory and Computation ◽

10.1021/ct600345s ◽

2007 ◽

Vol 3 (4) ◽

pp. 1494-1498 ◽

Author(s):

Jun Wang ◽

Yuk Wai Tang ◽

X. C. Zeng

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Interfacial Free Energy ◽

Dynamics Simulation ◽

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Adsorption of uranyl ions from its aqueous solution by functionalized carbon nanotubes: A molecular dynamics simulation study

Journal of Molecular Liquids ◽

10.1016/j.molliq.2019.111569 ◽

2019 ◽

Vol 294 ◽

pp. 111569 ◽

Author(s):

Manish Chopra ◽

Niharendu Choudhury

Keyword(s):

Carbon Nanotubes ◽

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Uranyl Ions ◽

Functionalized Carbon Nanotubes

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Conformational and intermolecular structure of stereoregular isomers of poly(acrylic acid) (PAA) and Na+-poly(acrylate) polyelectrolyte (Na+-PAA) in dilute aqueous solution: a molecular dynamics simulation study

Molecular Simulation ◽

10.1080/08927022.2020.1846036 ◽

2020 ◽

Vol 46 (18) ◽

pp. 1483-1499

Author(s):

Yogendra Kumar ◽

Abhishek K. Gupta ◽

Upendra Natarajan

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulation ◽

Acrylic Acid ◽

Simulation Study ◽

Dynamics Simulation ◽

Dilute Aqueous Solution ◽

Poly Acrylic Acid

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