Interaction Energies in Complexes of Zn and Amino Acids: A Comparison of Ab Initio and Force Field Based Calculations

2017 ◽  
Vol 121 (13) ◽  
pp. 2643-2654 ◽  
Author(s):  
Emma Ahlstrand ◽  
Kersti Hermansson ◽  
Ran Friedman
Keyword(s):  
Amino Acids ◽  
Force Field ◽  
Ab Initio ◽  
Interaction Energies

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.

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

Additive CHARMM36 Force Field for Nonstandard Amino Acids

2021 ◽  
Author(s):  
Anastasia Croitoru ◽  
Sang-Jun Park ◽  
Anmol Kumar ◽  
Jumin Lee ◽  
Wonpil Im ◽  
...  
Keyword(s):  
Amino Acids ◽  
Force Field

Vibrational spectra of stannane: Harmonic force field, Raman and IR intensities from ab initio correlated wavefunctions

1989 ◽  
Vol 130 (1-3) ◽  
pp. 451-456 ◽  
Author(s):  
Javier Fernandez Sanz ◽  
Antonio Marquez ◽  
Claude Pouchan
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Harmonic Force ◽  
Ir Intensities

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
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