Investigating biological systems with first principles
Car-Parrinello molecular dynamics simulations

Dal Peraro, M; Ruggerone, Paolo; Raugei, S; Gervasio F., L; Carloni, P.

doi:10.1016/j.sbi.2007.03.018

Density functional theory (DFT)-based Car–Parrinello molecular dynamics (CPMD) simulations describe the time evolution of molecular systems without resorting to a predefined potential energy surface. CPMD and hybrid molecular mechanics/CPMD schemes have recently enabled the calculation of redox properties of electron transfer proteins in their complex biological environment. They provided structural and spectroscopic information on novel platinum-based anticancer drugs that target DNA, also setting the basis for the construction of force fields for the metal lesion. Molecular mechanics/CPMD also lead to mechanistic hypotheses for a variety of metalloenzymes. Recent advances that increase the accuracy of DFT and the efficiency of investigating rare events are further expanding the domain of CPMD applications to biomolecules.

Scheda prodotto non validato

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Trovami (UniCASearch)

Titolo:	Investigating biological systems with first principles Car-Parrinello molecular dynamics simulations
Autori:	DAL PERARO M RUGGERONE, PAOLO RAUGEI S GERVASIO F. L CARLONI P. mostra contributor esterni nascondi contributor esterni
Data di pubblicazione:	2007
Rivista:	CURRENT OPINION IN STRUCTURAL BIOLOGY
Abstract:	Density functional theory (DFT)-based Car–Parrinello molecular dynamics (CPMD) simulations describe the time evolution of molecular systems without resorting to a predefined potential energy surface. CPMD and hybrid molecular mechanics/CPMD schemes have recently enabled the calculation of redox properties of electron transfer proteins in their complex biological environment. They provided structural and spectroscopic information on novel platinum-based anticancer drugs that target DNA, also setting the basis for the construction of force fields for the metal lesion. Molecular mechanics/CPMD also lead to mechanistic hypotheses for a variety of metalloenzymes. Recent advances that increase the accuracy of DFT and the efficiency of investigating rare events are further expanding the domain of CPMD applications to biomolecules.
Handle:	http://hdl.handle.net/11584/19625
Tipologia:	1.1 Articolo in rivista

File in questo prodotto:

Non ci sono file associati a questo prodotto.

Utilizza questo identificativo per citare o creare un link a questo documento:
http://hdl.handle.net/11584/19625

Citazioni

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

UNICA IRIS Institutional Research Information System

Scheda prodotto non validato

File in questo prodotto: