Faculty Opinions recommendation of A reduced generalized force field for biological halogen bonds.

2021 ◽  
Author(s):  
Alex MacKerell
Keyword(s):  
Force Field ◽  
Halogen Bonds ◽  
Generalized Force

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

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 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

Expansions for a particular class of exponential-logarithmic integrals

1942 ◽  
Vol 38 (1) ◽  
pp. 34-39
Author(s):  
William J. C. Orr
Keyword(s):  
Force Field ◽  
General Type ◽  
Special Method ◽  
Dynamic Data ◽  
Generalized Force ◽  
Image Position

In the course of the development of a special method of interpreting thermo-dynamic data in terms of a generalized force field for the mutual interactions of the molecules concerned, expansions were required for integrals of the following general type, which apparently have not hitherto been discussed. We require explicit expansions of F(α, s, n), in terms of the parameter α, for the integral values 0, 1, 2, 3, … of s and n, where

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