Systematic Parameterization and Simulation of Boronic Acid−β-Lactamase Aqueous Solution in Developing the ABEEMσπ Polarizable Force Field

2020 ◽  
Vol 124 (41) ◽  
pp. 8614-8632
Author(s):  
Li-Nan Lu ◽  
Cui Liu ◽  
Zhong-Zhi Yang
Keyword(s):  
Aqueous Solution ◽  
Force Field ◽  
Boronic Acid ◽  
Polarizable Force Field

scholarly journals Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field

2010 ◽  
Vol 6 (3) ◽  
pp. 774-786 ◽  
Author(s):  
Haibo Yu ◽  
Troy W. Whitfield ◽  
Edward Harder ◽  
Guillaume Lamoureux ◽  
Igor Vorobyov ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Force Field ◽  
Divalent Ions ◽  
Polarizable Force Field

scholarly journals Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force field

2017 ◽  
Vol 19 (7) ◽  
pp. 5579-5590 ◽  
Author(s):  
Alexander Esser ◽  
Saurabh Belsare ◽  
Dominik Marx ◽  
Teresa Head-Gordon
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Amino Acids ◽  
Force Field ◽  
Ab Initio ◽  
Polarizable Force Field

We have used the AMOEBA model to simulate the THz spectra of two zwitterionic amino acids in aqueous solution, which is compared to the results on these same systems using ab initio molecular dynamics (AIMD) simulations.

Molecular Dynamics Study of Aqueous Solution of Polyethylene Oxide: Critical Test of Force Field Models

2013 ◽  
Vol 11 (4) ◽  
pp. 371-383 ◽  
Author(s):  
Yong-Lei Wang ◽  
Rochelle S. Lawrence ◽  
Zhong-Yuan Lu ◽  
Aatto Laaksonen
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Force Field ◽  
Polyethylene Oxide ◽  
Critical Test

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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