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

Anmol Kumar; Ozge Yoluk; Alexander D. MacKerell

doi:10.1002/jcc.26138

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

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

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

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

Faculty Opinions recommendation of An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.727201224.793528288 ◽

2017 ◽

Author(s):

Pengyu Ren ◽

Chengwen Liu

Keyword(s):

Force Field ◽

Small Molecules ◽

Quantum Mechanical ◽

Polarizable Force Field ◽

Mechanical Polarization ◽

Field Approaches

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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