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EnglishDensity 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.
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| Titolo: | Investigating biological systems with first principles Car-Parrinello molecular dynamics simulations |
| Autori: | |
| Data di pubblicazione: | 2007 |
| Rivista: | |
| Citazione: | Investigating biological systems with first principles Car-Parrinello molecular dynamics simulations / DAL PERARO M; RUGGERONE P; RAUGEI S; GERVASIO F.L; CARLONI P. - 17(2007), pp. 149-156. |
| 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 |
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