Structure, Dynamics, and Photophysical Properties of a Series of [Pt(NHR)]-[PtX] Complexes.

Theoretical investigations of the structural, dynamics, and photophysical properties of Magnus' green salt complex and its derivatives obtained with different substituent were carried out at different levels of theory with a particular focus on the structure and the dynamics of the complex in the ground state and the excited state. The present work illustrates the results of both the quantum mechanics formulation of the time dependent density functional theory (TDDFT) (LR-TDDFT-QM) and TDDFT based Born-Oppenheimer molecular dynamics (LR-TDDFT-BOMD) within the linear response theory. The appropriate choice of the functional within the LR-TDDFT-QM approach appears to be of major importance to get relatively satisfactory results for the photophysical properties and the absorption spectra of such type of complexes.

Temperature effect on the structure and conformational fluctuations in two zinc knuckles from the mouse mammary tumor virus.

Zinc fingers are small protein domains in which zinc plays a structural role, contributing to the stability of the zinc-peptide complex. Zinc fingers are structurally diverse and are present in proteins that perform a broad range of functions in various cellular processes, such as replication and repair, transcription and translation, metabolism and signaling, cell proliferation, and apoptosis. Zinc fingers typically function as interaction modules and bind to a wide variety of compounds, such as nucleic acids, proteins, and small molecules.