A polarizable ellipsoidal force field for halogen bonds

2013 ◽  
Vol 34 (23) ◽  
pp. 2032-2040 ◽  
Author(s):  
Likai Du ◽  
Jun Gao ◽  
Fuzhen Bi ◽  
Lili Wang ◽  
Chengbu Liu
Keyword(s):  
Force Field ◽  
Halogen Bonds

scholarly journals Force Field Model of Periodic Trends in Biomolecular Halogen Bonds

2014 ◽  
Vol 119 (29) ◽  
pp. 9140-9149 ◽  
Author(s):  
Matthew R. Scholfield ◽  
Melissa Coates Ford ◽  
Crystal M. Vander Zanden ◽  
M. Marie Billman ◽  
P. Shing Ho ◽  
...  
Keyword(s):  
Force Field ◽  
Field Model ◽  
Halogen Bonds

scholarly journals Derivation of a new set of force field parameters for ammine complexes of chromium(III) containing halogeno ligands: Modeling the trans-influence of halogenido ligands

2015 ◽  
Vol 80 (3) ◽  
pp. 329-342
Author(s):  
Ivana Djordjevic ◽  
Sonja Grubisic ◽  
Milos Milcic ◽  
Svetozar Niketic
Keyword(s):  
Force Field ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Halogen Bonds ◽  
Ammine Complexes ◽  
Frequency Shifts ◽  
Trans Influence ◽  
Fitting Method ◽  
Partial Atomic Charges ◽  
Consistent Force Field

An approach to model the trans-influence using partial atomic charges derived from the molecular electrostatic potential by means of the restrained electrostatic potential (RESP) fitting method is exemplified on a series of halogenido-ammine octahedral chromium(III) complexes. RESP charges incorporated in our vibrationally optimized consistent force field account for second-order phenomena, improve the modeling and assignment of skeletal vibrations, and reproduce the trends in frequency shifts along the (F, Cl, Br, I) series. In addition, a supplementary statistical analysis is given for Cr-halogen bonds in crystal structures from CSD.

scholarly journals Parametrization of Halogen Bonds in the CHARMM General Force Field

2015 ◽  
Vol 108 (2) ◽  
pp. 160a-161a
Author(s):  
Ignacio Soteras Gutierrez
Keyword(s):  
Force Field ◽  
Halogen Bonds ◽  
General Force

scholarly journals Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand–protein interactions

2016 ◽  
Vol 24 (20) ◽  
pp. 4812-4825 ◽  
Author(s):  
Ignacio Soteras Gutiérrez ◽  
Fang-Yu Lin ◽  
Kenno Vanommeslaeghe ◽  
Justin A. Lemkul ◽  
Kira A. Armacost ◽  
...  
Keyword(s):  
Force Field ◽  
Protein Interactions ◽  
Halogen Bonds ◽  
General Force

Biomolecular Simulations of Halogen Bonds with a GROMOS Force Field

2018 ◽  
Vol 14 (10) ◽  
pp. 5383-5392 ◽  
Author(s):  
Rafael Nunes ◽  
Diogo Vila-Viçosa ◽  
Miguel Machuqueiro ◽  
Paulo J. Costa
Keyword(s):  
Force Field ◽  
Halogen Bonds ◽  
Biomolecular Simulations ◽  
Gromos Force Field

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
Sign in / Sign up

Export Citation Format

Share Document