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

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 Extension of the CHARMM general force field to sulfonyl-containing compounds and its utility in biomolecular simulations

2012 ◽  
Vol 33 (31) ◽  
pp. 2451-2468 ◽  
Author(s):  
Wenbo Yu ◽  
Xibing He ◽  
Kenno Vanommeslaeghe ◽  
Alexander D. MacKerell
Keyword(s):  
Force Field ◽  
Biomolecular Simulations ◽  
General Force

scholarly journals Polarizable General Force Field for Drug-Like Molecules: Drude General Force Field (DGenFF)

2019 ◽  
Vol 116 (3) ◽  
pp. 142a ◽  
Author(s):  
Payal Chatterjee ◽  
Esther Heid ◽  
Christian Schröder ◽  
Alexander D. MacKerell
Keyword(s):  
Force Field ◽  
General Force

On the development of a general force field for the molecular simulation of perfluoroethers

2003 ◽  
Vol 101 (14) ◽  
pp. 2157-2169 ◽  
Author(s):  
H.-C. LI ◽  
C. MCCABE ◽  
S. T. CUI ◽  
P. T. CUMMINGS ◽  
H. D. COCHRAN
Keyword(s):  
Force Field ◽  
Molecular Simulation ◽  
General Force

scholarly journals Automation of the Charmm General Force Field for Drug-Like Molecules

2011 ◽  
Vol 100 (3) ◽  
pp. 611a ◽  
Author(s):  
Kenno Vanommeslaeghe ◽  
Jayeeta Ghosh ◽  
Narendra K. Polani ◽  
Michael Sheetz ◽  
Sudhakar V. Pamidighantam ◽  
...  
Keyword(s):  
Force Field ◽  
General Force

scholarly journals Completeness of the Trajectories of Particles Coupled to a General Force Field

2012 ◽  
Vol 208 (1) ◽  
pp. 255-274 ◽  
Author(s):  
Anna Maria Candela ◽  
Alfonso Romero ◽  
Miguel Sánchez
Keyword(s):  
Force Field ◽  
General Force
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