Abstract
Molecular dynamics (MD) simulations can yield the structural dynamics of biomolecules at a femtoseconds time resolution and, simultaneously, at atomic spatial resolution. However, due to the large computational effort involved, MD was hitherto limited to rather small systems, such as a single molecule in water, and to timescales of a few hundred nanoseconds. Furthermore, the current molecular mechanical (MM) force fields cannot describe the making and breaking of chemical bonds or light-activated processes, which requires a quantum mechanical description.
Highlights
4th German Conference on Chemoinformatics: 22
Molecular dynamics (MD) simulations can yield the structural dynamics of biomolecules at a femtoseconds time resolution and, simultaneously, at atomic spatial resolution
Due to the large computational effort involved, MD was hitherto limited to rather small systems, such as a single molecule in water, and to timescales of a few hundred nanoseconds
Summary
4th German Conference on Chemoinformatics: 22. CIC-Workshop Frank Oellien Meeting abstracts – A single PDF containing all abstracts in this Supplement is available here. http://www.biomedcentral.com/content/pdf/1752-153X-3-S1-info.pdf . Address: 1University of Groningen, Nijenborgh 4, 9747 AG Groningen, Netherlands, 2Toulouse, France, 3Theoretical and Computational Biophysics, Max Planck Institute for Biophysical Chemistry, Am Faßberg 11, D-37077 Göttingen, Germany and 4Computational Photochemistry Group, Department of Chemistry, Imperial College London, UK * Corresponding author from 4th German Conference on Chemoinformatics Goslar, Germany.
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