Chris Oostenbrink
University of Natural Resources and Life Sciences, Vienna
248 Papers
1.3K Citations
Chris Oostenbrink is an academic researcher from University of Natural Resources and Life Sciences, Vienna. The author has contributed to research in topics: Chemistry & Thermodynamic integration. The author has an hindex of 46, co-authored 218 publications. Previous affiliations of Chris Oostenbrink include University of Amsterdam & University of Szeged.
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Papers
A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6.
TL;DR: The newest parameter sets, 53A5 and 53A6, were optimized by first fitting to reproduce the thermodynamic properties of pure liquids of a range of small polar molecules and the solvation free enthalpies of amino acid analogs in cyclohexane.
An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0.
Alpeshkumar K. Malde,Le Zuo,Matthew Breeze,Martin Stroet,David Poger,Pramod C. Nair,Chris Oostenbrink,Chris Oostenbrink,Alan E. Mark +8 more
TL;DR: The Automated force field Topology Builder is a Web-accessible server that can provide topologies and parameters for a wide range of molecules appropriate for use in molecular simulations, computational drug design, and X-ray refinement.
1.6K
The GROMOS software for biomolecular simulation: GROMOS05
Markus Christen,Philippe H. Hünenberger,Dirk Bakowies,Riccardo Baron,Roland Bürgi,Daan P. Geerke,Tim N. Heinz,Mika A. Kastenholz,Vincent Kräutler,Chris Oostenbrink,Christine Peter,Daniel Trzesniak,Wilfred F. van Gunsteren +12 more
TL;DR: The latest version of the Groningen Molecular Simulation program package, GROMOS05, has been developed for the dynamical modelling of (bio)molecules using the methods of molecular dynamics, stochastic dynamics, and energy minimization.
Molecular dynamics simulations.
TL;DR: Simulations aid the understanding of biochemical processes and give a dynamic dimension to structural data; for example, the transformation of harmless prion protein into the disease-causing agent has been modeled.
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Biomolecular modeling: Goals, problems, perspectives.
Wilfred F. van Gunsteren,Dirk Bakowies,Riccardo Baron,Indira Chandrasekhar,Markus Christen,Xavier Daura,Xavier Daura,Peter J. Gee,Daan P. Geerke,Alice Glättli,Philippe H. Hünenberger,Mika A. Kastenholz,Chris Oostenbrink,Chris Oostenbrink,Merijn Schenk,Daniel Trzesniak,Nico F. A. van der Vegt,Nico F. A. van der Vegt,Haibo Yu,Haibo Yu +19 more
TL;DR: These four problems of biomolecular modeling are discussed and illustrated by practical examples, and Perspectives are also outlined for pushing forward the limitations of biomolescular modeling.