Electronic energy disorder associated within amorphous and polycrystaline molecular organic thin film structures strongly affects the macroscopic observable behavior of organic fi...
Vladimir Bulovi, Kevin Ryu, Charles Sodini, Ioanni...
: Presented in the context of classical molecular mechanics and dynamics are multilevel summation methods for the fast calculation of energies/forces for pairwise interactions, whi...
UNICORE (UNiform Interface to COmputer REsources) provides a seamless and secure access to distributed supercomputer resources. This paper will give an overview of the its architec...
The bioactivity of a molecule strongly depends on its metastable conformational shapes and the transitions between these. Therefore, conformation analysis and visualization is a b...
Johannes Schmidt-Ehrenberg, Daniel Baum, Hans-Chri...
Abstract: FPGA-based acceleration of molecular dynamics (MD) has been the subject of several recent studies. Implementing long-range forces, however, has only recently been address...