W. F. van Gunsteren

Journal Article The role of computer simulation techniques in protein engineering Get access W.F. van Gunsteren W.F. van Gunsteren Department of Physical Chemistry, University of Groningen, Nijenborgh 16, 9747 AG Groningen and Department of Physics, Free UniversityPO Box 7161, 1007 MC Amsterdam, The Netherlands Search for other works by this author on: Oxford Academic PubMed Google Scholar Protein Engineering, Design and Selection, Volume 2, Issue 1, April 1988, Pages 5–13, https://doi.org/10.1093/protein/2.1.5 Published: 01 April 1988

The method of crystallographic refinement using molecular dynamics [Brünger, Kuriyan & Karplus (1987). Science , 235 , 458–460] has been implemented to work with the GROMOS simulation package. It has been tested by applying it to the structure of phospholipase A2. The structure of this molecule had previously been refined at high resolution with conventional methods. The new method successfully refined the initial multi-isomorphous replacement structure, removing most of the errors, without any manual intervention. All the refinement was performed at 300 K. The use of lower-resolution data allows greater conformational transitions to occur whereas the inclusion of high-resolution data results in a more accurate structure.

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTMolecular dynamics simulation of the proline conformational equilibrium and dynamics in antamanide using the GROMOS force fieldR. M. Brunne, W. F. van Gunsteren, R. Brueschweiler, and R. R. ErnstCite this: J. Am. Chem. Soc. 1993, 115, 11, 4764–4768Publication Date (Print):June 1, 1993Publication History Published online1 May 2002Published inissue 1 June 1993https://pubs.acs.org/doi/10.1021/ja00064a041https://doi.org/10.1021/ja00064a041research-articleACS PublicationsRequest reuse permissionsArticle Views173Altmetric-Citations37LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts