Absolute Hydration Free Energy Scale for Alkali and Halide Ions Established from Simulations with a Polarizable Force Field

2006 ◽  
Vol 110 (7) ◽  
pp. 3308-3322 ◽  
Author(s):  
Guillaume Lamoureux ◽  
Benoît Roux
Keyword(s):  
Free Energy ◽  
Force Field ◽  
Energy Scale ◽  
Halide Ions ◽  
Hydration Free Energy ◽  
Polarizable Force Field

scholarly journals Hydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field

2014 ◽  
Vol 10 (7) ◽  
pp. 2792-2801 ◽  
Author(s):  
Jayvee R. Abella ◽  
Sara Y. Cheng ◽  
Qiantao Wang ◽  
Wei Yang ◽  
Pengyu Ren
Keyword(s):  
Free Energy ◽  
Random Walk ◽  
Force Field ◽  
Hydration Free Energy ◽  
Polarizable Force Field ◽  
Orthogonal Space

scholarly journals Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy Simulations

2020 ◽  
Vol 16 (4) ◽  
pp. 2013-2020 ◽  
Author(s):  
Léa El Khoury ◽  
Frédéric Célerse ◽  
Louis Lagardère ◽  
Luc-Henri Jolly ◽  
Etienne Derat ◽  
...  
Keyword(s):  
Free Energy ◽  
Force Field ◽  
Nucleocapsid Protein ◽  
Polarizable Force Field ◽  
Nmr Structures ◽  
Energy Simulations ◽  
Hiv 1

A new polarizable force field for alkali and halide ions

2014 ◽  
Vol 141 (11) ◽  
pp. 114501 ◽  
Author(s):  
Péter T. Kiss ◽  
András Baranyai
Keyword(s):  
Force Field ◽  
Halide Ions ◽  
Polarizable Force Field

scholarly journals Absolute ion hydration free energy scale and the surface potential of water via quantum simulation

2020 ◽  
Vol 117 (48) ◽  
pp. 30151-30158
Author(s):  
Yu Shi ◽  
Thomas L. Beck
Keyword(s):  
Free Energy ◽  
Long Range ◽  
Electric Fields ◽  
Surface Potential ◽  
Energy Scale ◽  
Potential Contribution ◽  
Hydration Free Energy ◽  
Ion Hydration ◽  
Ion Distributions ◽  
Interfacial Potential

With a goal of determining an absolute free energy scale for ion hydration, quasi-chemical theory and ab initio quantum mechanical simulations are employed to obtain an accurate value for the bulk hydration free energy of the Na+ion. The free energy is partitioned into three parts: 1) the inner-shell or chemical contribution that includes direct interactions of the ion with nearby waters, 2) the packing free energy that is the work to produce a cavity of size λ in water, and 3) the long-range contribution that involves all interactions outside the inner shell. The interfacial potential contribution to the free energy resides in the long-range term. By averaging cation and anion data for that contribution, cumulant terms of all odd orders in the electrostatic potential are removed. The computed total is then the bulk hydration free energy. Comparison with the experimentally derived real hydration free energy produces an effective surface potential of water in the range −0.4 to −0.5 V. The result is consistent with a variety of experiments concerning acid–base chemistry, ion distributions near hydrophobic interfaces, and electric fields near the surface of water droplets.

Free energy simulations with the AMOEBA polarizable force field and metadynamics on GPU platform

2015 ◽  
Vol 37 (6) ◽  
pp. 614-622 ◽  
Author(s):  
Xiangda Peng ◽  
Yuebin Zhang ◽  
Huiying Chu ◽  
Guohui Li
Keyword(s):  
Free Energy ◽  
Force Field ◽  
Polarizable Force Field ◽  
Energy Simulations

Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model

1999 ◽  
Vol 110 (2) ◽  
pp. 741-754 ◽  
Author(s):  
Jay L. Banks ◽  
George A. Kaminski ◽  
Ruhong Zhou ◽  
Daniel T. Mainz ◽  
B. J. Berne ◽  
...  
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Point Charge ◽  
Point Charge Model ◽  
Polarizable Force Field ◽  
Charge Model
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