scholarly journals Improving the Force Field Description of Tyrosine–Choline Cation−π Interactions: QM Investigation of Phenol–N(Me)4+Interactions

2016 ◽  
Vol 12 (11) ◽  
pp. 5585-5595 ◽  
Author(s):  
Hanif M. Khan ◽  
Cédric Grauffel ◽  
Ria Broer ◽  
Alexander D. MacKerell ◽  
Remco W. A. Havenith ◽  
...  
Keyword(s):  
Force Field ◽  
Π Interactions

scholarly journals Capturing Choline–Aromatics Cation−π Interactions in the MARTINI Force Field

2020 ◽  
Vol 16 (4) ◽  
pp. 2550-2560 ◽  
Author(s):  
Hanif M. Khan ◽  
Paulo C. T. Souza ◽  
Sebastian Thallmair ◽  
Jonathan Barnoud ◽  
Alex H. de Vries ◽  
...  
Keyword(s):  
Force Field ◽  
Π Interactions ◽  
Martini Force Field

scholarly journals Assessment of standard force field models against high-qualityab initiopotential curves for prototypes of π-π, CH/π, and SH/π interactions

2009 ◽  
pp. NA-NA ◽  
Author(s):  
C. David Sherrill ◽  
Bobby G. Sumpter ◽  
Mutasem O. Sinnokrot ◽  
Michael S. Marshall ◽  
Edward G. Hohenstein ◽  
...  
Keyword(s):  
Force Field ◽  
Π Interactions

scholarly journals Improved CHARMM Additive Force Field Parameters to Accurately Model Tyrosine-Choline Cation-π Interactions

2017 ◽  
Vol 112 (3) ◽  
pp. 176a
Author(s):  
Hanif Muhammad Khan ◽  
Cédric Grauffel ◽  
Ria Broer ◽  
Alexander D. MacKerell ◽  
Remco W.A. Havenith ◽  
...  
Keyword(s):  
Force Field ◽  
Π Interactions ◽  
Force Field Parameters

scholarly journals Cation-π Interactions between Methylated Ammonium Groups and Tryptophan in the CHARMM36 Additive Force Field

2018 ◽  
Vol 15 (1) ◽  
pp. 7-12 ◽  
Author(s):  
Hanif M. Khan ◽  
Alexander D. MacKerell ◽  
Nathalie Reuter
Keyword(s):  
Force Field ◽  
Π Interactions

scholarly journals Pushing the Limits of a Molecular Mechanics Force Field To Probe Weak CH···π Interactions in Proteins

2015 ◽  
Vol 11 (4) ◽  
pp. 1854-1863 ◽  
Author(s):  
Arghya Barman ◽  
Bruce Batiste ◽  
Donald Hamelberg
Keyword(s):  
Force Field ◽  
Molecular Mechanics ◽  
Π Interactions

CH/π interactions involving aromatic amino acids: Refinement of the CHARMM tryptophan force field

2005 ◽  
Vol 26 (14) ◽  
pp. 1452-1463 ◽  
Author(s):  
Alba T. Macias ◽  
Alexander D. MacKerell
Keyword(s):  
Amino Acids ◽  
Force Field ◽  
Aromatic Amino Acids ◽  
Π Interactions

Accurate Description of Cation−π Interactions in Proteins with a Nonpolarizable Force Field at No Additional Cost

2020 ◽  
Vol 16 (10) ◽  
pp. 6397-6407
Author(s):  
Han Liu ◽  
Haohao Fu ◽  
Xueguang Shao ◽  
Wensheng Cai ◽  
Christophe Chipot
Keyword(s):  
Force Field ◽  
Additional Cost ◽  
Accurate Description ◽  
Π Interactions

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
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