GCC2011 – 25 years of computational chemistry meetings
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GCC2011 – 25 years of computational chemistry meetings
25 years ago members of the Chemistry-InformationComputers (CIC) division of the German Chemical Society (GDCh) [1] realized that the usage of computers will play a major role in the processing of chemical information and that computational methods will have a large impact on chemical research approaches. At that time, Computational Chemistry was not yet established as a research field. Thus, s...
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Here we are making some predictions based on three methods: a straightforward extrapolations of the existing trends; a self-fulfilling prophecy; and picking some current grievances and predicting that they will be addressed or solved. We predict the growth of multicore computing and dramatic growth of data, as well as the improvements in force fields and sampling methods. We also predict that e...
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In the early 80 of the last century molecular modeling was introduced as a tool to aid rational drug design in pharmaceutical industry. However in these early days modeling had narrow limits due to the lack of adequate compute power and sophisticated methods. There was a large gap between expectations of medicinal chemists and the power of theoretical methods. Today computational chemistry is a...
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A1 GCC2011 – 25 years of computational chemistry meetings Frank Oellien, Uli Fechner, Thomas Engel GDCh-CIC Division Chair, Intervet Innovation GmbH – MSD Animal Health, Zur Propstei, 55270 Schwabenheim, Germany; GDCh-CIC Division Board Member, Beilstein-Institut zur Förderung der Chemischen Wissenschaften, Trakehner Str. 7-9, 60487 Frankfurt, Germany; GDCh-CIC Division Co-Chair and Conference ...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2012
ISSN: 1758-2946
DOI: 10.1186/1758-2946-4-s1-a1