SAFT-γ Force Field for the Simulation of Molecular Fluids: 2. Coarse-Grained Models of Greenhouse Gases, Refrigerants, and Long Alkanes

2013 ◽  
Vol 117 (9) ◽  
pp. 2717-2733 ◽  
Author(s):  
Carlos Avendaño ◽  
Thomas Lafitte ◽  
Claire S. Adjiman ◽  
Amparo Galindo ◽  
Erich A. Müller ◽  
...  
Keyword(s):  
Greenhouse Gases ◽  
Force Field ◽  
Coarse Grained ◽  
Molecular Fluids

scholarly journals SAFT-γ Force Field for the Simulation of Molecular Fluids. 5. Hetero-Group Coarse-Grained Models of Linear Alkanes and the Importance of Intramolecular Interactions

2018 ◽  
Vol 122 (39) ◽  
pp. 9161-9177 ◽  
Author(s):  
Sadia Rahman ◽  
Olga Lobanova ◽  
Guadalupe Jiménez-Serratos ◽  
Carlos Braga ◽  
Vasilios Raptis ◽  
...  
Keyword(s):  
Force Field ◽  
Intramolecular Interactions ◽  
Coarse Grained ◽  
Molecular Fluids ◽  
Linear Alkanes

scholarly journals SAFT-γ Force Field for the Simulation of Molecular Fluids. 1. A Single-Site Coarse Grained Model of Carbon Dioxide

2011 ◽  
Vol 115 (38) ◽  
pp. 11154-11169 ◽  
Author(s):  
Carlos Avendaño ◽  
Thomas Lafitte ◽  
Amparo Galindo ◽  
Claire S. Adjiman ◽  
George Jackson ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Force Field ◽  
Single Site ◽  
Coarse Grained ◽  
Molecular Fluids ◽  
Coarse Grained Model

scholarly journals SAFT-γ force field for the simulation of molecular fluids: 8. Hetero-segmented coarse-grained models of perfluoroalkylalkanes assessed with new vapour–liquid interfacial tension data

2016 ◽  
Vol 114 (18) ◽  
pp. 2597-2614 ◽  
Author(s):  
Pedro Morgado ◽  
Olga Lobanova ◽  
Erich A. Müller ◽  
George Jackson ◽  
Miguel Almeida ◽  
...  
Keyword(s):  
Interfacial Tension ◽  
Force Field ◽  
Coarse Grained ◽  
Molecular Fluids

SAFT-γ force field for the simulation of molecular fluids: 4. A single-site coarse-grained model of water applicable over a wide temperature range

2015 ◽  
Vol 113 (9-10) ◽  
pp. 1228-1249 ◽  
Author(s):  
Olga Lobanova ◽  
Carlos Avendaño ◽  
Thomas Lafitte ◽  
Erich A. Müller ◽  
George Jackson
Keyword(s):  
Force Field ◽  
Wide Temperature Range ◽  
Single Site ◽  
Coarse Grained ◽  
Molecular Fluids ◽  
Temperature Range ◽  
Coarse Grained Model

scholarly journals Martini Coarse-Grained Force Field: Extension to RNA

2017 ◽  
Vol 113 (2) ◽  
pp. 246-256 ◽  
Author(s):  
Jaakko J. Uusitalo ◽  
Helgi I. Ingólfsson ◽  
Siewert J. Marrink ◽  
Ignacio Faustino
Keyword(s):  
Force Field ◽  
Field Extension ◽  
Coarse Grained

scholarly journals A new protein nucleic-acid coarse-grained force field based on the UNRES and NARES-2P force fields

2018 ◽  
Vol 39 (28) ◽  
pp. 2360-2370 ◽  
Author(s):  
Adam K. Sieradzan ◽  
Artur Giełdoń ◽  
Yanping Yin ◽  
Yi He ◽  
Harold A. Scheraga ◽  
...  
Keyword(s):  
Nucleic Acid ◽  
Force Field ◽  
Force Fields ◽  
Coarse Grained ◽  
Protein Nucleic Acid ◽  
New Protein

scholarly journals A Generic Force Field for Simulating Native Protein Structures Using Dissipative Particle Dynamics

Soft Matter ◽  
2021 ◽  
Author(s):  
Rakesh K Vaiwala ◽  
Ganapathy Ayappa
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Dissipative Particle Dynamics ◽  
Protein Structures ◽  
Particle Dynamics ◽  
Coarse Grained ◽  
Native Protein ◽  
Dynamics Simulations

A coarse-grained force field for molecular dynamics simulations of native structures of proteins in a dissipative particle dynamics (DPD) framework is developed. The parameters for bonded interactions are derived by...

Extension of the UNRES Coarse-Grained Force Field to Membrane Proteins in the Lipid Bilayer

2019 ◽  
Vol 123 (37) ◽  
pp. 7829-7839
Author(s):  
Karolina Ziȩba ◽  
Magdalena Ślusarz ◽  
Rafał Ślusarz ◽  
Adam Liwo ◽  
Cezary Czaplewski ◽  
...  
Keyword(s):  
Membrane Proteins ◽  
Force Field ◽  
Lipid Bilayer ◽  
Coarse Grained
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