Faculty Opinions recommendation of Accurate Description of Cation-π Interactions in Proteins with a Nonpolarizable Force Field at No Additional Cost.

2020 ◽  
Author(s):  
Alex MacKerell
Keyword(s):  
Force Field ◽  
Additional Cost ◽  
Accurate Description ◽  
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

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

Improved Hill–Sauer Force Field for Accurate Description of Pores in 8-Ring Zeolites

2016 ◽  
Vol 120 (26) ◽  
pp. 14140-14148 ◽  
Author(s):  
Salah Eddine Boulfelfel ◽  
Peter I. Ravikovitch ◽  
Lucas Koziol ◽  
David S. Sholl
Keyword(s):  
Force Field ◽  
Accurate Description

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

ReaxFF+—A New Reactive Force Field Method for the Accurate Description of Ionic Systems and Its Application to the Hydrolyzation of Aluminosilicates

2016 ◽  
Vol 120 (20) ◽  
pp. 10849-10856 ◽  
Author(s):  
Oliver Böhm ◽  
Stephan Pfadenhauer ◽  
Roman Leitsmann ◽  
Philipp Plänitz ◽  
Eduard Schreiner ◽  
...  
Keyword(s):  
Force Field ◽  
Field Method ◽  
Accurate Description ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Ionic Systems

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
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