Understanding the Rates and Molecular Mechanism of Water-Exchange around Aqueous Ions Using Molecular Simulations

2014 ◽  
Vol 118 (30) ◽  
pp. 8917-8927 ◽  
Author(s):  
Harsha V. R. Annapureddy ◽  
Liem X. Dang
Keyword(s):  
Molecular Mechanism ◽  
Water Exchange ◽  
Molecular Simulations ◽  
Aqueous Ions

Molecular mechanism of the selectivity between BAFF/APRIL and their receptors by molecular simulations

2017 ◽  
Vol 43 (8) ◽  
pp. 590-598 ◽  
Author(s):  
Xuegang Fu ◽  
Zhuo Mao ◽  
Siming Li ◽  
Yunyun Guan ◽  
Xiaodong Jian ◽  
...  
Keyword(s):  
Molecular Mechanism ◽  
Molecular Simulations

Molecular Mechanism of ATP Hydrolysis in F1-ATPase Revealed by Molecular Simulations and Single-Molecule Observations

2012 ◽  
Vol 134 (20) ◽  
pp. 8447-8454 ◽  
Author(s):  
Shigehiko Hayashi ◽  
Hiroshi Ueno ◽  
Abdul Rajjak Shaikh ◽  
Myco Umemura ◽  
Motoshi Kamiya ◽  
...  
Keyword(s):  
Molecular Mechanism ◽  
Single Molecule ◽  
Atp Hydrolysis ◽  
Molecular Simulations ◽  
F1 Atpase

Molecular Mechanism of the Affinity Interactions between BAFF and Its Peptides by Molecular Simulations

2015 ◽  
Vol 22 (11) ◽  
pp. 992-999
Author(s):  
Xuegang Fu ◽  
Liyan Xuan ◽  
Yuzhe Wang ◽  
Jing Wei ◽  
Jian Sun
Keyword(s):  
Molecular Mechanism ◽  
Molecular Simulations

The partial molar volumes of aqueous metal cations: their prediction and relation to volumes of activation for water exchange

1983 ◽  
Vol 61 (3) ◽  
pp. 473-480 ◽  
Author(s):  
Thomas W. Swaddle ◽  
Mark K. S. Mak
Keyword(s):  
Molar Volume ◽  
Coordination Number ◽  
Water Exchange ◽  
Partial Molar Volumes ◽  
Salt Solutions ◽  
Physical Origin ◽  
Molar Volumes ◽  
Density Measurements ◽  
Aqueous Ions ◽  
Perchlorate Salt

Partial molar volumes [Formula: see text] of the Fe2+, Ni2+, Fe3+, Cr3+, Rh3+, and M(NH3)5OH3+ (M = Cr, Co, Rh, Ir) aqueous ions have been obtained by extrapolation from density measurements at 298.15 K on the perchlorate salt solutions containing added HClO4 where necessary to suppress hydrolysis or oxidation. The values for these high-spin aqua-ions and others in the literature can be represented satisfactorily for ionic charges z = 1 through 4 by[Formula: see text]where [Formula: see text] is the absolute partial molar volume in cm3 mol−1 of Mz+(aq) relative to [Formula: see text] for H+(aq), and r is the Shannon radius in pm of Mz+ with coordination number nc. Volumes of activation ΔVex* for water exchange correlate inversely with [Formula: see text] within the series M2+(aq) and M(NH3)5OH23+(aq) at least, allowing predictions of ΔVex* to be made from [Formula: see text] or the above equation. The physical origin of these correlations is considered.

Study of the molecular mechanism of interleukin-2 mutein D10 binding to IL-2 receptors by molecular simulations

2018 ◽  
Vol 44 (12) ◽  
pp. 973-980
Author(s):  
Zhuo Mao ◽  
Xuegang Fu ◽  
Zeyun Dong ◽  
Xiaodong Jian ◽  
Jian Sun ◽  
...  
Keyword(s):  
Molecular Mechanism ◽  
Interleukin 2 ◽  
Molecular Simulations

Molecular Mechanism of Viral Resistance to a Potent Non-nucleoside Inhibitor Unveiled by Molecular Simulations

Biochemistry ◽  
2014 ◽  
Vol 53 (44) ◽  
pp. 6941-6953 ◽  
Author(s):  
Shailendra Asthana ◽  
Saumya Shukla ◽  
Paolo Ruggerone ◽  
Attilio V. Vargiu
Keyword(s):  
Molecular Mechanism ◽  
Molecular Simulations ◽  
Viral Resistance
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