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Journal articles
A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field
Mike Devereux 1
Author
Nohad Gresh 2
Mail :
Author
Jean-Philip Piquemal 3
Mail :
Author IdHAL : jean-philip-piquemal ORCID : https://orcid.org/0000-0001-6615-9426 ResearcherId : http://www.researcherid.com/rid/B-9901-2009
Markus Meuwly 1
Author
1
Department of Chemistry, University of Basel (Klingelbergstr 80, CH-4056 Basel, Switzerland - Switzerland)
- Unibas - University of Basel (Petersplatz 1, P. O. Box 4001 Basel - Switzerland)
2
PMC - UMR_S 648 - Pharmacochimie Moléculaire et Cellulaire (Faculté de Médecine 45, rue des Saints-Pères 75270 PARIS CEDEX 06 - France)
- CNRS - Centre National de la Recherche Scientifique : IFR95 (France)
- INSERM - Institut National de la Santé et de la Recherche Médicale : U648 (101, rue de Tolbiac, 75013 Paris - France)
- UPD5 - Université Paris Descartes - Paris 5 : UMR_S648 (12, rue de l'École de Médecine - 75270 Paris cedex 06 - France)
3
LCT - Laboratoire de chimie théorique (Tour 12-13, 4ème étage, 4 place Jussieu, Case Courrier 137, 75252 PARIS - France)
- CNRS - Centre National de la Recherche Scientifique : UMR7616 (France)
- UPMC - Université Pierre et Marie Curie - Paris 6 (4 place Jussieu - 75005 Paris - France)
Complete list of metadatas
https://hal.archives-ouvertes.fr/hal-02126862
Contributor : Jean-Philip Piquemal <>
Submitted on : Monday, May 13, 2019 - 6:58:19 AM
Last modification on : Friday, March 27, 2020 - 2:21:00 AM
Contributor : Jean-Philip Piquemal <>
Submitted on : Monday, May 13, 2019 - 6:58:19 AM
Last modification on : Friday, March 27, 2020 - 2:21:00 AM
Links full text
Identifiers
- HAL Id : hal-02126862, version 1
- DOI : 10.1002/jcc.23661
Collections
CNRS | INC-CNRS | LCT | UPMC | UNIV-PARIS5 | SORBONNE-UNIVERSITE | SU-SCIENCES | USPC
Citation
Mike Devereux, Nohad Gresh, Jean-Philip Piquemal, Markus Meuwly. A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field. Journal of Computational Chemistry, Wiley, 2014, 35 (21), pp.1577-1591. ⟨10.1002/jcc.23661⟩. ⟨hal-02126862⟩
