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Full-Text Articles in Physical Sciences and Mathematics
On The Transferability Of The Spcal Water Model To Biomolecular Simulation, Alice Glaettli, Chris Oostenbrink, Xavier Daura, Daan Geerke, Haibo Yu, Wilfred Van Gunsteren
On The Transferability Of The Spcal Water Model To Biomolecular Simulation, Alice Glaettli, Chris Oostenbrink, Xavier Daura, Daan Geerke, Haibo Yu, Wilfred Van Gunsteren
Faculty of Science - Papers (Archive)
We investigated the performance of the recently developed SPC/L model for liquid water, as a pure liquid, in binary mixtures with DMSO, and as a solvent model in a peptide folding simulation. Additionally, in order to test the compatibility with the GROMOS biomolecular force field, free energies of hydration of a set of representative compounds were computed. The results are compared to those for the well established SPC water model, which is generally used as a solvent model in conjunction with the GROMOS force field already for more than two decades. It turns out that as a pure liquid and …
Molecular Dynamics Simulation Of Biomolecular Systems, Wilfred Van Gunsteren, Dirk Bakowies, Roland Buergi, Indira Chandrasekhar, Markus Christen, Xavier Daura, Peter Gee, Alice Glaettli, Tomas Hansson, Chris Oostenbrink, Christine Peter, Jed Pitera, Lukas Schuler, Thereza Soares, Haibo Yu
Molecular Dynamics Simulation Of Biomolecular Systems, Wilfred Van Gunsteren, Dirk Bakowies, Roland Buergi, Indira Chandrasekhar, Markus Christen, Xavier Daura, Peter Gee, Alice Glaettli, Tomas Hansson, Chris Oostenbrink, Christine Peter, Jed Pitera, Lukas Schuler, Thereza Soares, Haibo Yu
Faculty of Science - Papers (Archive)
The group for computer-aided chemistry at the ETH Zurich focuses its research on the development of methodology to simulate the behavior of biomolecular systems and the use of simulation techniques to analyze and understand biomolecular processes at the atomic level. Here, the current research directions are briefly reviewed and illustrated with a few examples.