From the Wave Equation to Biomolecular Structure and Dynamics.
Sign Up to like & getrecommendations! Published in 2018 at "Trends in biochemical sciences"
DOI: 10.1016/j.tibs.2018.06.007
Abstract: The multiscale models for complex chemical systems constitute a powerful computational tool to describe biomolecular structure and dynamics, including enzymatic reactions. Here, the development of this method is presented as a miraculous chain of events,… read more here.
Keywords: structure dynamics; equation biomolecular; wave equation; biomolecular structure ... See more keywords
Biomolecular Structure Information from High-Speed Quantum Mechanical Electronic Spectra Calculation.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.7b05833
Abstract: A fully quantum mechanical (QM) treatment to calculate electronic absorption (UV-vis) and circular dichroism (CD) spectra of typical biomolecules with thousands of atoms is presented. With our highly efficient sTDA-xTB method, spectra averaged along structures… read more here.
Keywords: information high; structure information; biomolecular structure; quantum mechanical ... See more keywords