NDLI: Development of an AMBER-compatible transferable force field for poly(ethylene glycol) ethers (glymes)

Content Provider	Springer Nature Link
Author	Barbosa, Nathalia S. V. Zhang, Yong Lima, Eduardo R. A. Tavares, Frederico W. Maginn, Edward J.
Copyright Year	2017
Abstract	An all-atom force field consistent with the general AMBER force field (GAFF) format for poly(ethylene glycol) dimethyl ether (diglyme or G2) was developed by fitting to experimental liquid densities and dielectric constants. Not surprisingly, the new force field gives excellent agreement with experimental liquid phase densities and dielectric constants over a wide temperature range. Other dynamic and thermodynamic properties of liquid G2 such as its self-diffusion coefficient, shear viscosity, and vaporization enthalpy were also calculated and compared to experimental data. For all of the properties studied, the performance of the proposed new force field is better than that of the standard GAFF force field. The force field parameters were transferred to model two other poly(ethylene glycol) ethers: monoglyme (G1) and tetraglyme (G4). The predictive ability of the modified force field for G1 and G4 was significantly better than that of the original GAFF force field. The proposed force field provides an alternative option for the simulation of mixtures containing glymes using GAFF-compatible force fields, particularly for electrochemical applications. The accuracy of a previously published force field based on the OPLS-AA format and the accuracies of two modified versions of that force field were also examined for G1, G2, and G4. It was found that the original OPLS-AA force field is superior to the modified versions of it, and that it has a similar accuracy to the proposed new GAFF-compatible force field. Graphical abstract Transferability of an AMBER-compatible force field parameterized for G2 to other glymes
Starting Page	1
Ending Page	14
Page Count	14
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	23
Issue Number	6
e-ISSN	09485023
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2017-05-26
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Glymes Transferability General AMBER force field Dielectric constant Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

A new AMBER-compatible force field parameter set for alkanes

Polarizability rescaling and atom-based Thole scaling in the CHARMM Drude polarizable force field for ethers

A consistent force field parameter set for zwitterionic amino acid residues

AMBER force-field parameters for phosphorylated amino acids in different protonation states: phosphoserine, phosphothreonine, phosphotyrosine, and phosphohistidine

Assessing the accuracy of the general AMBER force field for 2,2,2-trifluoroethanol as solvent

Theoretical study of spectroscopic constants and anharmonic force field of SiF2

An improved generalized AMBER force field (GAFF) for urea

Perspectives on the reaction force constant

An improved generalized AMBER force field (GAFF) for urea

Development of an AMBER-compatible transferable force field for poly(ethylene glycol) ethers (glymes)

Similar Documents

A new AMBER-compatible force field parameter set for alkanes

Polarizability rescaling and atom-based Thole scaling in the CHARMM Drude polarizable force field for ethers

A consistent force field parameter set for zwitterionic amino acid residues

AMBER force-field parameters for phosphorylated amino acids in different protonation states: phosphoserine, phosphothreonine, phosphotyrosine, and phosphohistidine

Assessing the accuracy of the general AMBER force field for 2,2,2-trifluoroethanol as solvent

Theoretical study of spectroscopic constants and anharmonic force field of SiF2

An improved generalized AMBER force field (GAFF) for urea

Perspectives on the reaction force constant

An improved generalized AMBER force field (GAFF) for urea

Development of an AMBER-compatible transferable force field for poly(ethylene glycol) ethers (glymes)