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This paper is concerned with the dynamics of water around a small globular protein. Dipolar second-rank relaxation time and diffusion properties of surface water were computed by extensive molecular dynamics simulations of lysozyme in water which lasted a total of 28 ns. Our results indicate that the rotational relaxation of water in the vicinity of(More)
Preface Today on-line communities, as well as individuals, produce a substantial amount of unstructured (and extemporaneous) content, arising from tacit and explicit knowledge sharing. Various approaches, both in the managerial and computer science fields, are seeking ways to crystallize the-somewhat volatile, but often highly valuable-knowledge contained(More)
Water around biomolecules slows down with respect to pure water, and both rotation and translation exhibit anomalous time dependence in the hydration shell. The origin of such behavior remains elusive. We use molecular dynamics simulations of water dynamics around several designed protein models to establish the connection between the appearance of the(More)
This paper reports on molecular dynamics simulations of two hydrated micelles composed of C12E6 and LDAO surfactants. The simulations results provide a quantitative picture of the dynamics of the hydration water at the water/micelle interface. Both the residence time of water near the micelle surface and its retardation with respect to the bulk have been(More)
This article presents a new ab initio force field for the cofactors of bacterial photosynthesis, namely quinones and bacteriochlorophylls. The parameters has been designed to be suitable for molecular dynamics simulations of photosynthetic proteins by being compatible with the AMBER force field. To our knowledge, this is the first force field for(More)
This paper deals with the development and validation of new potential parameter sets, based on the CHARMM36 and GLYCAM06 force fields, to simulate micelles of the two anomeric forms (α and β) of N-dodecyl-β-maltoside (C(12)G(2)), a surfactant widely used in the extraction and purification of membrane proteins. In this context, properties such as size,(More)
We show how a standard grid service architecture can be improved by interposing a policy enforcement engine between a calling application and the relative client stubs. Therefore, with our solution selection and invocations are not hard-coded into client applications but (declaratively) defined and enforced outside the clients; therefore they can be(More)
We describe a modified grid architecture that allows the specification and enforcement connection policies to grid on Web Services. This is accomplished by interposing a policy enforcement engine between a calling application and the relative client stubs. Only service requests need be analyzed and filtered. Connection policies are conveniently expressed in(More)
We present the new release of the ORAC engine (Procacci et al., Comput Chem 1997, 18, 1834), a FORTRAN suite to simulate complex biosystems at the atomistic level. The previous release of the ORAC code included multiple time steps integration, smooth particle mesh Ewald method, constant pressure and constant temperature simulations. The present release has(More)