Folding.bmc.uu.se - David van der Spoel Sunday, 18 November 2018
News
News
Melting Ice with a Laser
Saturday, 05 January 2008

A new paper by Carl Caleman and David van der Spoel has just been published (on-line) in Angewandte Chemie . The paper describes siumulatios of  the melting of ice by a laser pulse. The laser deposites energy in the OH bond-stretching, and this excitation is tranferred into melting a few ps after the pulse. The paper is in the VIP (Very Important  Paper) category according to  the two referees  (less than 5% of  papers in Angewandte reach this status), and it will be featured on the cover of the printed edition in February 2008. A movie from the simulations is available here .

Some coverage in the popular press of this paper is here (Swedish):

 And international:

Read more...
 
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.
 
DEICI Grant
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).

 
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(c) 2006 David van der Spoel