Drude Polarizable Force Field Parametrization of Carboxylate and N-Acetyl Amine Carbohydrate Derivatives

Poonam Pandey; Asaminew H. Aytenfisu; Alexander D. MacKerell; Sairam S. Mallajosyula

doi:10.1021/acs.jctc.9b00327

Drude Polarizable Force Field Parametrization of Carboxylate and N-Acetyl Amine Carbohydrate Derivatives

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00327 ◽

2019 ◽

Vol 15 (9) ◽

pp. 4982-5000 ◽

Cited By ~ 2

Author(s):

Poonam Pandey ◽

Asaminew H. Aytenfisu ◽

Alexander D. MacKerell ◽

Sairam S. Mallajosyula

Keyword(s):

Force Field ◽

Polarizable Force Field ◽

Force Field Parametrization

Download Full-text

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

10.1021/scimeetings.0c04925 ◽

2020 ◽

Author(s):

Anmol Kumar ◽

Ozge Yoluk ◽

Alexander D Mackerell

Keyword(s):

Force Field ◽

Small Molecules ◽

Polarizable Force Field ◽

Force Field Parametrization

Download Full-text

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

10.1021/scimeetings.0c04933 ◽

2020 ◽

Author(s):

Anmol Kumar ◽

Ozge Yoluk ◽

Alexander D Mackerell

Keyword(s):

Force Field ◽

Small Molecules ◽

Polarizable Force Field ◽

Force Field Parametrization

Download Full-text

A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field

Journal of Computational Chemistry ◽

10.1002/jcc.23661 ◽

2014 ◽

Vol 35 (21) ◽

pp. 1577-1591 ◽

Cited By ~ 19

Author(s):

Mike Devereux ◽

Nohad Gresh ◽

Jean-Philip Piquemal ◽

Markus Meuwly

Keyword(s):

Force Field ◽

Polarizable Force Field ◽

Force Field Parametrization

Download Full-text

FFParam: Standalone package for CHARMM additive and Drude polarizable force field parametrization of small molecules

Journal of Computational Chemistry ◽

10.1002/jcc.26138 ◽

2019 ◽

Vol 41 (9) ◽

pp. 958-970 ◽

Cited By ~ 3

Author(s):

Anmol Kumar ◽

Ozge Yoluk ◽

Alexander D. MacKerell

Keyword(s):

Force Field ◽

Small Molecules ◽

Polarizable Force Field ◽

Force Field Parametrization

Download Full-text

Ab initio based polarizable force field parametrization

The Journal of Chemical Physics ◽

10.1063/1.2919161 ◽

2008 ◽

Vol 128 (18) ◽

pp. 184107 ◽

Cited By ~ 34

Author(s):

Marco Masia

Keyword(s):

Force Field ◽

Ab Initio ◽

Polarizable Force Field ◽

Force Field Parametrization

Download Full-text

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

10.1021/scimeetings.0c04903 ◽

2020 ◽

Author(s):

Anmol Kumar ◽

Ozge Yoluk ◽

Alexander D Mackerell

Keyword(s):

Force Field ◽

Small Molecules ◽

Polarizable Force Field ◽

Force Field Parametrization

Download Full-text

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

10.1021/scimeetings.0c04934 ◽

2020 ◽

Author(s):

Anmol Kumar ◽

Ozge Yoluk ◽

Alexander D Mackerell

Keyword(s):

Force Field ◽

Small Molecules ◽

Polarizable Force Field ◽

Force Field Parametrization

Download Full-text

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

10.1021/scimeetings.0c04926 ◽

2020 ◽

Author(s):

Anmol Kumar ◽

Ozge Yoluk ◽

Alexander D Mackerell

Keyword(s):

Force Field ◽

Small Molecules ◽

Polarizable Force Field ◽

Force Field Parametrization

Download Full-text

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

10.1021/scimeetings.0c04904 ◽

2020 ◽

Author(s):

Anmol Kumar ◽

Ozge Yoluk ◽

Alexander D Mackerell

Keyword(s):

Force Field ◽

Small Molecules ◽

Polarizable Force Field ◽

Force Field Parametrization

Download Full-text

FFParam: Standalone package for CHARMM additive and drude polarizable force field parametrization of small molecules

10.1021/scimeetings.0c04905 ◽

2020 ◽

Cited By ~ 1

Author(s):

Anmol Kumar ◽

Ozge Yoluk ◽

Alexander D Mackerell

Keyword(s):

Force Field ◽

Small Molecules ◽

Polarizable Force Field ◽

Force Field Parametrization

Download Full-text