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to constrain the bond lengths to their equilibrium values [56], enabling a timestep of 2 fs to be applied for all simulations. The VMD software package was used for visualization of the dynamics and analysis ...
is as small as 73° (Fig. 1d). To check this experiment against theory, an ab initio molecular dynamics simulation was performed with a molten Li droplet (54 Li atoms)/graphite (432 C atoms, two-layered graphene ...
manner, with up to 90% cleavage from 5-nt bulge-loops (BC5-α and BC5L-β anomers) through multiple cuts, including in folds nearby. Molecular dynamics simulations provided structural explanation ...
methods consume considerable resources to perform an accurate sequence alignment [4]. For instance, Smith-Waterman [5] and Needleman-Wunsch [6] are based on dynamic programming (DP); BLAST [7], ClustalW [8 ...
-ray energy dispersive spectroscopy, contact angle measurement and Fourier transform infrared spectroscopy. Subsequently, cell proliferation experiments on two materials were performed and the dynamic ...
, nanocomposites and nano-enabled products requires the dynamic adaptation of these strategies to keep up with the resulting complexity. In order to catalog and organize libraries according to toxicologically ...
to the ultimate mutagen, benzo(a)pyrene diol epoxide. The last intercalates into DNA, bonding covalently to the nucleophilic guanine bases (2). Therefore the very important problem is the definition of organic ...
, ability to image a large field of view and the possibility of observing dynamic changes in the sample are all beneficial. Fig. 1. Open in new tabDownload slide Schematic of various electron–solid ...
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