scholarly journals Binding Energy and Free Energy of Calcium Ion to Calmodulin EF-Hands with the Drude Polarizable Force Field

2021 ◽  
Author(s):  
Qiaozhu Tan ◽  
Ye Ding ◽  
Zongyang Qiu ◽  
Jing Huang
Keyword(s):  
Free Energy ◽  
Binding Energy ◽  
Force Field ◽  
Calcium Ion ◽  
Polarizable Force Field ◽  
Ef Hands

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

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

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

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

Molecular Dynamics Study of Hydration in Ethanol−Water Mixtures Using a Polarizable Force Field†

2005 ◽  
Vol 109 (14) ◽  
pp. 6705-6713 ◽  
Author(s):  
Sergei Yu. Noskov ◽  
Guillaume Lamoureux ◽  
Benoît Roux
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Polarizable Force Field
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