Corrigendum

Abstract

There was a typographical error in the abstract of Smiatek et al. (2013). There were extraneous characters that appeared in the seventh sentence of the abstract. The sentence should read, "An expected precipitation decrease of about -11% in winter and -8% in spring, together with increased temperatures of up to -I-1.6°C and a significant decrease in snow mass, can substantially limit the water recharge potential already in the near future until 2050."The staff of the Journal of Hydrometeorology regret any inconvenience this error may have caused. REFERENCE Smiatek, G., S. Kaspar, and H. Kunstmann, 2013: Hydrological climate change impact analysis for the Figeh Spring near Damascus, Syria.

High Temperature Unfolding Simulations of a Single-stranded DNA i-Motif

“…After 400 ps a stable structure can be observed with minor fluctuations indicated by a constant RMSD of the TAA1/TAA3 which is present up to 1.2 ns. As it has been discussed in [38] for 300 K, a reason for this stable conformation is a constant number of hydrogen bonds between the TAA1/TAA3 group. Significant fluctuations in the CYS1/CYS3 and the CYS2/CYS4 group after 600 ps can be observed which may be responsible for the opening of the TAA1/TAA3 group on a timescale up to 3 ns.…”

“…after a long simulation time. To overcome certain drawbacks [22,25], we use a recently published variant of the metadynamics method [25]. Within this method, the metadynamics potential is calculated on a grid leading to a constant calculation time in contrast to ordinary metadynamics.…”

“…Within this method, the metadynamics potential is calculated on a grid leading to a constant calculation time in contrast to ordinary metadynamics. The refinement of the resulting landscape is achieved by a histogram reweighting procedure of several biased simulation runs [25,26]. A projection scheme allows to change the collective variables a posteriori [25].…”

“…Electrostatics have been calculated by the PME algorithm [35] and the time step was 2 fs. The calculation of the free energy landscape has been performed by the method presented in [25,38]. The biased metadynamics simulations at 300 K for the investigation of the unfolding pathway have been conducted by the program plug-in PLUMED [39].…”

“…The corresponding reaction coordinates for the biased energy are the distance between nucleobases C1 and T22 and the distance between the center-of-mass for the C1-T22 to the A11 nucleobase as they were also used in [38]. The final eigenvector free energy landscapes have been calculated by the projection scheme proposed in [25] where the landscape has been refined via 15 biased simulations of 10 ns at 300 K and 500 K. A detailed protocol for the explicit calculation of the eigenvector free energy landscape in correspondence to the projection scheme is presented in [25,38]. For a detailed investigation of the unfolding mechanism we furthermore conducted five 500 K simulations and five 300 K unbiased simulations each with 10 ns duration and averaged the resulting values.…”