This thesis investigates the use of modelling and simulation techniques in urban areas of smart cities, also exploring how big data can be used to feed these models. These modelling techniques have been applied to two different fields that have been gaining prominence during the last years but where research is still limited: urban logistics and urban resilience. Through this thesis, the author has expanded the research knowledge in these fields by exploring different methods such as meta-heuristics, transport modelling, and agent-based simulation in order to define new methodologies to be applied to urban areas. Regarding logistics, the author has shown through the use of meta-heuristics that when traffic congestion is considered as a dynamic attribute to optimize delivery routes in urban areas, time can be reduced by 11%, which is crucial for logistics companies in a market that is fiercer every day. This is true not only for urban areas, but this research has also demonstrated that optimizing routes with dynamic congestion attributes is also beneficial at a strategic level for routes between cities. To consider congestion costs in real time, a new approach has been developed in which data from Google is downloaded to feed these meta-heuristic models, although other sources of big data could be also used. In this thesis, a methodology is also presented that has been used to model logistics routes in urban areas considering real-time data and with the flexibility to add different network attributes (gradient, traffic bans, CO2, etc.) to simulate different scenarios. This can be useful for logistics companies to optimize their deliveries (choosing between van or tricycles, selecting the time of the day to deliver, etc.) but also for public authorities to get guidance on different transport and urban policies (pedestrianization of some streets, traffic bans, etc.).As for city resilience, the thesis focuses on evacuation planning. A new methodology has been created in which agent-based simulation is used through interconnected sub-models to model a large-scenario evacuation scenario (flooding event as a consequence of a dam collapse). This research defines the data needed to create these models that can be of great help to improve city resilience, and also analyzes how traffic congestion can affect the evacuation procedures. Through the different research articles that compose this thesis, the author brings light to these fields by developing new methodologies and using real case-studies that can help urban planners, companies, and policy makers to create more efficient, sustainable, and resilient smart cities.
Molecular modelling and simulation studies of the Mycobacterium tuberculosis multidrug efflux pump protein Rv1258c