- David van der Spoel Thursday, 22 February 2018
REMD Temperature generator
Saturday, 29 December 2007
The temperature generator for replica exchange molecular dyamics simulations developed by Alexandra Patriksson & David van der Spoel is nearing completion. Please try it out.
Friday, 30 November 2007

The group recently got a prestigious grant from the DEISA (ditributed european infrastructure for supercomputing applications) organization in collaboration with groups from Groningen, Stockholm, Gottingen, Kuopio and London. According to the proposal, entitled XXL-BioMD, we will perform very large scale molecular dynamics simulations using (predominantly) the GROMACS MD code. A press release from DEISA is here

JPCB Letter
Sunday, 04 November 2007
Alexandra's new paper "A Direct Comparison of Protein Structure in the Gas and Solution Phase: the Trp-cage" has appeared as a letter in J. Phys. Chem. B. It features the structural comparison of a small protein in gas and solution phase, after we determined that the charge states are identical. The paper also features semi-empirical energy calculations of these 300 atom proteins in the gas-phase. 
PCCP Cover Article
Saturday, 15 September 2007

 PCCP Cover Carl Caleman and David van der Spoel made the cover of Phys Chem Chem Phys with their paper "Evaporation from water clusters containing singly charged ions". The cover figure was made by Joppe van der Spoel of Studio De Wilde Muis. (It will be the next issue).

Electrospray Paper is Hot
Tuesday, 16 January 2007

The paper "Protein Conformations under Electrospray Conditions" by Alexandra, Erik and David was chosen as a Hot Article. Please visit the Biochemistry wesbite soon (after its print publication date). Congratulations and thank you for publishing in BIOCHEMISTRY.

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(c) 2006 David van der Spoel