Molecular modeling techniques were applied to the design, synthesis and optimization of a new series of xanthine based adenosine A2A receptor antagonists. The optimized lead compound was converted to a PEG derivative and a functional in vitro bioassay used to confirm efficacy. Additionally, the PEGylated version showed enhanced aqueous solubility and was inert to photoisomerization, a known limitation of existing antagonists of this class.

We propose in this article a continuous approach to model functional-structural plant growth based on the discrete GreenLab model. The continuous dynamics is driven by a system of differential equations with respect to calendar time, with a continuous mechanism of senescence introducing delay terms. A numerical scheme for solving the system is studied, and applied to sugar beet to compare different approximation methods including the classical discrete model. With a higher precision, the simulation based on the continuous approach reveal significant differences with the discrete model. Moreover, an approximation of the continuous model is derived with a daily time step, which makes it suitable for agronomy applications.

Vegetation ecosystem simulation and visualisation are challenging topics involving multidisciplinary aspects. In this paper, we present a new generic frame for the simulation of natural phenomena through manageable and interacting models. It focuses on the functional growth of large vegetal ecosystems, showing coherence for scales ranging from the individual plant to communities and with a particular attention to the effects of water resource competition between plants.The proposed approach is based on a model of plant growth in interaction with the environmental conditions. These are deduced from the climatic data (light, temperature, rainfall) and a model of soil hydrological budget. A set of layers is used to store the water resources and to build the interfaces between the environmental data and landscape components: temperature, rain, light, altitude, lakes, plant positions, biomass, cycles, etc. At the plant level, the simulation is performed for each individual by a structural-functional growth model, interacting with the plant's environment. Temperature is spatialised, changing according to altitude, and thus locally controls plant growth speed. The competition for water is based on a soil hydrological model taking into account rainfalls, water runoff, absorption, diffusion, percolation in soil. So far, the incoming light radiation is not studied in detail and is supposed constant.However, competition for light between plants is directly taken into account in the plant growth model.In our implementation, we propose a simple architecture for such a simulator and a simulation scheme to synchronise the water resource updating (on a temporal basis) and the plant growth cycles (determined by the sum of daily temperatures). The visualisation techniques are based on sets of layers, allowing both morphological and functional landscape views and providing interesting tools for ecosystem management.The implementation of the proposed frame leads to encouraging results that are presented and illustrate *