Solvation of the Guanidinium Ion in Pure Aqueous Environments: A Theoretical Study from an “Ab Initio”-Based Polarizable Force Field

2017 ◽  
Vol 121 (50) ◽  
pp. 11219-11228 ◽  
Author(s):  
Céline Houriez ◽  
Michael Meot-Ner (Mautner) ◽  
Michel Masella
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Theoretical Study ◽  
Polarizable Force Field ◽  
Aqueous Environments

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

Ab initio parametrized polarizable force field for rutile-type SnO2

2012 ◽  
Vol 131 (5) ◽  
Author(s):  
Wojciech Miiller ◽  
Gordon J. Kearley ◽  
Chris D. Ling
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
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.

Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe2+

2013 ◽  
Vol 9 (7) ◽  
pp. 3062-3071 ◽  
Author(s):  
David Semrouni ◽  
William C. Isley ◽  
Carine Clavaguéra ◽  
Jean-Pierre Dognon ◽  
Christopher J. Cramer ◽  
...  
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Polarizable Force Field

Structure and Energetics of Li+–(BF4–)n, Li+–(FSI–)n, and Li+–(TFSI–)n: Ab Initio and Polarizable Force Field Approaches

2014 ◽  
Vol 118 (36) ◽  
pp. 10785-10794 ◽  
Author(s):  
Charles W. Bauschlicher ◽  
Justin B. Haskins ◽  
Eric W. Bucholz ◽  
John W. Lawson ◽  
Oleg Borodin
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Polarizable Force Field ◽  
Field Approaches

Search of the conformations of Val-dipeptide and Val-tripeptide by ab initio method and ABEEMσπ polarizable force field

2015 ◽  
Vol 618 ◽  
pp. 147-152 ◽  
Author(s):  
Shuang Xu ◽  
Dong-xia Zhao ◽  
Li-dong Gong ◽  
Cui Liu ◽  
Zhong-Zhi Yang
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Ab Initio Method ◽  
Polarizable Force Field
Sign in / Sign up

Export Citation Format

Share Document