scholarly journals Balancing the Interactions of Mg2+ in Aqueous Solution and with Nucleic Acid Moieties For a Polarizable Force Field Based on the Classical Drude Oscillator Model

2016 ◽  
Vol 120 (44) ◽  
pp. 11436-11448 ◽  
Author(s):  
Justin A. Lemkul ◽  
Alexander D. MacKerell
Keyword(s):  
Aqueous Solution ◽  
Nucleic Acid ◽  
Force Field ◽  
Oscillator Model ◽  
Polarizable Force Field

scholarly journals An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications

2016 ◽  
Vol 116 (9) ◽  
pp. 4983-5013 ◽  
Author(s):  
Justin A. Lemkul ◽  
Jing Huang ◽  
Benoît Roux ◽  
Alexander D. MacKerell
Keyword(s):  
Force Field ◽  
Model Development ◽  
Oscillator Model ◽  
Polarizable Force Field ◽  
Development History

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.

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