The LNCS journal Transactions on Computational Science reflects recent developments in the field of Computational Science, conceiving the field not as a mere ancillary science but rather as an innovative approach supporting many other scientific disciplines. The journal focuses on original high-quality research in the realm of Computational Science in parallel and distributed environments, encompassing the facilitating theoretical foundations and the applications of large-scale computations and massive data processing. It addresses researchers and practitioners in areas ranging from aerospace to biochemistry, from electronics to geosciences, from mathematics to software architecture, presenting verifiable computational methods, findings and solutions and enabling industrial users to apply techniques of leading-edge, large-scale, high performance computational methods. This inaugural volume is devoted to computer systems research with an emphasis on core computational science issues faced by researchers and industries today, and focusing on the development of novel computational techniques that are versatile and verifiable in a wide range of applications. The volume is divided into two parts. The five papers in Part 1 focus on the theme of information system design, and the four papers in Part 2 are concerned with specific computational science problems in the area of data processing.