Hybrid QM/MM simulations of metalloproteins with the pDynamo library (2012)
- Authors:
- Autor USP: ARANTES, GUILHERME MENEGON - IQ
- Unidade: IQ
- Assunto: METALOPROTEINASES
- Language: Inglês
- Imprenta:
- Publisher: Universidade Federal do Rio Grande do Norte
- Publisher place: Natal
- Date published: 2012
- Source:
- Título: Resumos
- Conference titles: Congress of Theoretical Chemists of Latin Expression
-
ABNT
ARANTES, Guilherme Menegon e FIELD, Martin J. Hybrid QM/MM simulations of metalloproteins with the pDynamo library. 2012, Anais.. Natal: Universidade Federal do Rio Grande do Norte, 2012. . Acesso em: 10 jun. 2025. -
APA
Arantes, G. M., & Field, M. J. (2012). Hybrid QM/MM simulations of metalloproteins with the pDynamo library. In Resumos. Natal: Universidade Federal do Rio Grande do Norte. -
NLM
Arantes GM, Field MJ. Hybrid QM/MM simulations of metalloproteins with the pDynamo library. Resumos. 2012 ;[citado 2025 jun. 10 ] -
Vancouver
Arantes GM, Field MJ. Hybrid QM/MM simulations of metalloproteins with the pDynamo library. Resumos. 2012 ;[citado 2025 jun. 10 ] - Computational molecular bioenergetics: simulations of iron-sulfur proteins and mobile natural quinones
- Computational method to cluster complexes of small ligands and flexible proteins
- Mechanism of bond dissociation in metalloproteins under stress
- Effects of lipid composition on membrane distribution and permeability of natural quinones
- Force-induced chemical reactions on the metal centre in a single metalloprotein molecule
- Parametrization of an ubiquinone force field and simulation of membrane partition, diffusion and redox potentials
- Ligand receptor affinities computed by an adapted linear interaction model for continuum electrostatics and by protein conformational averaging
- Theoretical modeling of low-energy electronic absorption bands in reduced cobaloximes
- Homolytic cleavage of `FE´-`S´ bonds in rubredoxin under mechanical stress
- Fe-S bond stability in simple models and in mechanically stretched rubredoxin
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