computational methods – TechConnect Briefs

Computing Encapsulation of Non-metallic Molecules: N2@C60

Slanina Z., Nagase S., Institute for Molecular Science, JP

Recent observation of N2@C60 is supported computationally. The geometry is optimized at the B3LYP/3-21G and PW91/3-21G levels. The lowest-energy structure has the N2 unit oriented towards a pair of parallel pentagons so that the complex [...]

Computational Principles of Primer Design for Site Directed Mutagenesis

Novoradovsky A., Zhang V., Ghosh M., Hogrefe H., Sorge J.A., Gaasterland T., The Rockefeller University, US

Site directed mutagenesis (SDM) is the process of altering a target DNA sequence by creating mutated copies of the original sequence where changes are intentionally designed. In the first step of an SDM experiment, an [...]