1. Introduction The UK eScience Usability Task Force (UTF) has identified three issues/challenges regarding the usability of escience † 1. Maximising escience technologies to support new forms of global communities; 2. Exploitation of escience infrastructure to support knowledge production and expertise in escience; 3. Design, assessment and management in global escience systems. The eMinerals project [1] is a good case study of how scientists and grid specialists have worked together to create an inherently usable grid infrastructure to support simulation scientists. The development of the eMinerals project has followed a logical sequence that does not readily map onto the three issues identified by the UTF, but many areas within these issues have been tackled in the work to develop a usable escience infrastructure for the eMinerals project. 2. The eMinerals project The eMinerals project has as its primary scientific aim the study of environmental processes at a molecular level, using atomistic simulation models. Examples of the types of process that interest the eMinerals scientists are nuclear waste encapsulation, adsorption of pollutant atoms (e.g. arsenic) and molecules (e.g. persistent pesticide chlorine-bearing organic molecules) onto mineral surfaces, and weathering. Some of these studies are combinatorial in nature, requiring many similar simulations to be performed as part of a single study. Consider the study of organic molecules on mineral surfaces, where a given type of molecule may have several tens or hundreds of possible variants. One example, the PCB family (chemical formula C 10 Cl x H 10–x ), consisting simply of two benzene rings eScience usability: the eMinerals experience MT Dove 1,2 , TO White 1 , RP Bruin 1 , MG Tucker 1,3 , M Calleja 1,4 , E Artacho 1 , P Murray-Rust 5 , RP Tyer 6 , I Todorov 1,6 , RJ Allan 6 , K Kleese van Dam 6 , W Smith 6 , C Chapman 7 , W Emmerich 7 , A Marmier 8 , SC Parker 8 , GJ Lewis 9 , SM Hasan 9 , A Thandavan 9 , V Alexandrov 9 , M Blanchard 10 , K Wright 10 , CRA Catlow 10 , Z Du 11 , NH de Leeuw 11 , M Alfredsson 12 , GD Price 12 , J Brodholt 12 1 Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ 2 National Institute for Environmental eScience, Centre for Mathematical Sciences, University of Cambridge, Wilberforce Road, Cambridge CB3 0WA 3 Present address: ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot OX11 0QX 4 Present address: Cambridge eScience Centre, Centre for Mathematical Sciences, University of Cambridge, Wilberforce Road, Cambridge CB3 0WA 5 Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW 6 Daresbury Laboratory, Daresbury, Warrington, Cheshire WA4 4AD 7 Department of Computer Science, University College London, Gower Street, London WC1E 6BT 8 Department of Chemistry, University of Bath, Bath BA2 7AY 9 Department of Computer Science, The University of Reading, Whiteknights, Reading RG6 6AY 10 Davy Faraday Research Laboratory, Royal Institution, 21 Albemarle Street, London W1S 4BS 11 School of Crystallography, Birkbeck College, Malet Street, London WC1E 7HX 12 Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT Abstract In this paper we consider the eMinerals project as a case study in escience usability from the perspective of the support given to the scientist project members. We report both successes and problems, with some solutions for the latter. † The UTF also identified a challenge concerning trust and ethics, but this is not an issue for the work of this paper. Proceedings of the UK e-Science All Hands Meeting 2005, ©EPSRC Sept 2005, ISBN 1-904425-53-4 30