AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms

Xiaojing Wu; Carine Clavaguera; Louis Lagardère; Jean-Philip Piquemal; Aurelien de La Lande

AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms

Xiaojing Wu ¹ Carine Clavaguera ² Louis Lagardère ^{3, 4} Jean-Philip Piquemal ^{5, 6} Aurelien de La Lande ¹

1 LCPO - Laboratoire de Chimie Physique D'Orsay

2 LCM - Laboratoire de chimie moléculaire

3 ISCD - Institut des Sciences du Calcul et des Données

4 IP2CT - Institut Parisien de Chimie Physique et Théorique

5 LCT - Laboratoire de chimie théorique

6 IUF - Institut Universitaire de France

Document type :

Journal articles

Domain :

Chemical Sciences / Theoretical and/or physical chemistry

Complete list of metadatas

https://hal.archives-ouvertes.fr/hal-02126731
Contributor : Jean-Philip Piquemal <>
Submitted on : Sunday, May 12, 2019 - 3:32:10 PM
Last modification on : Wednesday, May 15, 2019 - 11:12:04 AM

AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms

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AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms

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