CSC's Chemistry modeling Guide published in English

23.09.2008

CSC, together with Finnish researchers, created in February a guide about the possibilities of modeling in chemistry and the chemistry-related sciences. This guide has now been translated to English and published with the name From Problem to Solution - CSC's Chemistry Modeling Guide.

The guide is intended for students and researchers who have no previous experience in computational modeling. It is suitable also for those who are experienced in certain fields of modeling but wish to update their expertise regarding new methods, possibilities, or software. Although the chapters, shedding light on different research problems, are not in the form of practical exercises, the book is well suited for use for self study, especially for familiarising oneself with modeling.

The guide starts with an introduction to modeling at a general level: what it is possible to model, what types of methods are available, and what should be taken into consideration before simulations can be started. Before highlighting actual examples, the theories behind the different techniques are also introduced at the general level. At the end of each chapter there is a list of references to facilitate further reading on the topics.

The guide deals with, for example, the work phases of protein modeling, docking studies, workflow applications in modeling, conformation analysis in different environments, computation of polymer properties, quantum-mechanical determination of reaction paths, interpretation of the NMR spectrum, calculation of EPR parameters, and particle nucleation in the atmosphere. The examples have been chosen so that the processes can be repeated using the software and servers provided by CSC. Also a version in Finnish is available.

The guide can be downloaded as a PDF file and printed hardcopies can also be ordered free of charge (to Finland) at:

http://www.csc.fi/csc/julkaisut/oppaat

CSC

CSC - IT Center for Science ltd., is administered by the Ministry of Education. CSC is a non-profit company providing IT support and resources for academia, research institutes, and companies: modeling, computing and information services. CSC provides Finland's widest selection of scientific software and databases and Finland's most powerful supercomputers that researchers can use via the Funet network.

Additional information:

Atte Sillanpää tel. +358 9 457 2250