Data Set "Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification"

Data set accompanying the publication "Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification" This dataset contains: - PDB files of the reactant and product starting structure - modified AMBER95 force field file - AMS fragment files for the ligands and ions - AMS input files for all geometry optimizations and single point calculations

Related Organizations

Technische Universität Braunschweig
Germany

Keywords

computational chemistry, QM/MM

Impact byBIP!

	selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	1
	popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.	Average
	influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	Average
	impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.	Average