Simulation results are often needed within a short time frame, while the development of simulation models can be time consuming. We develop a methodology to facilitate rapid gener...
Gabriel A. Burnett, Deborah J. Medeiros, Daniel A....
Abstract: The dynamic behavior of monomeric Vpu1-32 from HIV-1 in different lipid environments has been studied. The peptide shows highly flexible behavior during the simulations a...
The motion of two- and three-dimensional self-propelled microscopic bodies immersed in a fluid medium is studied using molecular dynamics simulation. The advantage of the atomisti...
Abstract: Version 9 of the Amber simulation programs includes a new semi-empirical hybrid QM/MM functionality. This includes support for implicit solvent (generalized Born) and for...
Design Of Experiments (DOE) is needed for experiments with real-life systems, and with either deterministic or random simulation models. This contribution discusses the different ...