Perspectives on: Molecular dynamics and computational methods

Perspectives on: Molecular dynamics and computational methods

547 The " Perspectives on: Molecular dynamics and computational methods " in this issue offers a measure of what can now be achieved using advanced computational methods to better understand biological and physiological systems at the atomic level. Protein complexes are molecular nano-machines, able to accomplish many different specific and complex tasks. Ultimately, one needs to be able to vis...

Perspectives on: Molecular dynamics and computational methods Multi-scale electrophysiology modeling: from atom to organ

molecular dynamics: the computational molecular microscope

advanced technologies in molecular biology and modern experimental biophysics heavily rely not only on the knowledge of structure of essential proteins but also on their structural dynamics. the function of these bimolecular systems and the pathways along which the biological phenomena take place can be determined based on the knowledge of the molecular structure and behavior. as such, the simp...

Optimization of Enaminone structures and investigation of substituent effects on molecular stability using HF and DFT soft computational methods

Enaminones are chemical compounds consisting of an amino group (−N=) linked through a C=C to a C=O group. In this research, four various enaminone structures were theoretically optimized. These enaminone structures have been studied for substituent effect on hydrogen bond, method and basic set effects on the geometrical parameters, vibrational frequencies and etc. Drawing molecular structures a...

Molecular systematic perspectives on biome origins and dynamics.

Phylogenetic reconstructions of diverse tropical groups have yielded biological insights that extend well beyond the field of systematics, illuminating such topics as biome assembly and plant–insect coevolution. In this issue of New Phytologist, De-Nova et al. (pp. 276–287) present a rigorous time-calibrated phylogeny of the Neotropical tree genus Bursera in order to estimate lineage ages, and ...