Assessing Ion–Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations

Yuezhi Mao; Omar Demerdash; Martin Head-Gordon; Teresa Head-Gordon

doi:10.1021/acs.jctc.6b00764

Assessing Ion–Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00764 ◽

2016 ◽

Vol 12 (11) ◽

pp. 5422-5437 ◽

Cited By ~ 42

Author(s):

Yuezhi Mao ◽

Omar Demerdash ◽

Martin Head-Gordon ◽

Teresa Head-Gordon

Keyword(s):

Electronic Structure ◽

Force Field ◽

Decomposition Analysis ◽

Electronic Structure Calculations ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Amoeba Force Field ◽

Structure Calculations

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Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations

The Journal of Chemical Physics ◽

10.1063/1.4999905 ◽

2017 ◽

Vol 147 (16) ◽

pp. 161721 ◽

Cited By ~ 20

Author(s):

Omar Demerdash ◽

Yuezhi Mao ◽

Tianyi Liu ◽

Martin Head-Gordon ◽

Teresa Head-Gordon

Keyword(s):

Electronic Structure ◽

Force Field ◽

Intermolecular Interactions ◽

Decomposition Analysis ◽

Electronic Structure Calculations ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Many Body ◽

Amoeba Force Field ◽

Structure Calculations

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Force field for simulations of 1,2-dimethoxyethane and poly(oxyethylene) based upon ab initio electronic structure calculations on model molecules

The Journal of Physical Chemistry ◽

10.1021/j100151a021 ◽

1993 ◽

Vol 97 (49) ◽

pp. 12752-12759 ◽

Cited By ~ 85

Author(s):

Grant D. Smith ◽

Richard L. Jaffe ◽

Do Y. Yoon

Keyword(s):

Electronic Structure ◽

Force Field ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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2P399 Solvation and interaction energy decomposition analysis of proteins from thefirst principles(45. Electronic structure,Poster Session,Abstract,Meeting Program of EABS & BSJ 2006)

Seibutsu Butsuri ◽

10.2142/biophys.46.s395_3 ◽

2006 ◽

Vol 46 (supplement2) ◽

pp. S395

Author(s):

Dmitri G Fedorov ◽

Kazuo Kitaura ◽

Yuto Komeiji

Keyword(s):

Electronic Structure ◽

Interaction Energy ◽

Poster Session ◽

Decomposition Analysis ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Meeting Program

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ChemInform Abstract: A Force Field for Simulations of 1,2-Dimethoxyethane and Poly( oxyethylene) Based Upon ab initio Electronic Structure Calculations on Model Molecules.

ChemInform ◽

10.1002/chin.199410040 ◽

2010 ◽

Vol 25 (10) ◽

pp. no-no

Author(s):

G. D. SMITH ◽

R. L. JAFFE ◽

D. Y. YOON

Keyword(s):

Electronic Structure ◽

Force Field ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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Force Field Development with Density-Based Energy Decomposition Analysis

Many-Body Effects and Electrostatics in Biomolecules ◽

10.1201/b21343-7 ◽

2016 ◽

pp. 139-164 ◽

Cited By ~ 8

Keyword(s):

Force Field ◽

Decomposition Analysis ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Field Development ◽

Force Field Development

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Development of an Advanced Force Field for Water Using Variational Energy Decomposition Analysis

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00478 ◽

2019 ◽

Vol 15 (9) ◽

pp. 5001-5013 ◽

Cited By ~ 10

Author(s):

Akshaya K. Das ◽

Lars Urban ◽

Itai Leven ◽

Matthias Loipersberger ◽

Abdulrahman Aldossary ◽

...

Keyword(s):

Force Field ◽

Decomposition Analysis ◽

Energy Decomposition Analysis ◽

Energy Decomposition

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Conformations of 2,4-Dichloropentane and 2,4,6-Trichloroheptane and a Force Field for Poly(vinyl chloride) Based upon ab Initio Electronic Structure Calculations

The Journal of Physical Chemistry ◽

10.1021/j100001a029 ◽

1995 ◽

Vol 99 (1) ◽

pp. 164-172 ◽

Cited By ~ 15

Author(s):

Grant D. Smith ◽

Peter J. Ludovice ◽

Richard L. Jaffe ◽

Do Y. Yoon

Keyword(s):

Electronic Structure ◽

Force Field ◽

Ab Initio ◽

Vinyl Chloride ◽

Electronic Structure Calculations ◽

Poly Vinyl Chloride ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks

Journal of Chemical Theory and Computation ◽

10.1021/ct500094w ◽

2014 ◽

Vol 10 (4) ◽

pp. 1477-1488 ◽

Cited By ~ 85

Author(s):

Li-Chiang Lin ◽

Kyuho Lee ◽

Laura Gagliardi ◽

Jeffrey B. Neaton ◽

Berend Smit

Keyword(s):

Electronic Structure ◽

Force Field ◽

Periodic Boundary ◽

Metal Organic Frameworks ◽

Periodic Boundary Conditions ◽

Electronic Structure Calculations ◽

Field Development ◽

Force Field Development ◽

Metal Organic ◽

Structure Calculations

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Directional Dependence of Hydrogen Bonds: A Density-Based Energy Decomposition Analysis and Its Implications on Force Field Development

Journal of Chemical Theory and Computation ◽

10.1021/ct2003226 ◽

2011 ◽

Vol 7 (12) ◽

pp. 4038-4049 ◽

Cited By ~ 32

Author(s):

Zhenyu Lu ◽

Nengjie Zhou ◽

Qin Wu ◽

Yingkai Zhang

Keyword(s):

Hydrogen Bonds ◽

Force Field ◽

Decomposition Analysis ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Directional Dependence ◽

Field Development ◽

Force Field Development

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Electronic structure calculations of positron lifetimes in nuclear materials: SiC and UO2

SNA + MC 2013 - Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo ◽

10.1051/snamc/201401312 ◽

2014 ◽

Author(s):

Julia Wiktor ◽

Gérald Jomard ◽

Michel Freyss ◽

Marjorie Bertolus

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Nuclear Materials ◽

Positron Lifetimes ◽

Structure Calculations

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