Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structures
Author:
Affiliation:
1. Department of Theoretical Chemistry
2. Lund University
3. Chemical Centre
4. SE-221 00 Lund
5. Sweden
6. Instruments Division
7. European Spallation Source Consortium ESS ERIC
Abstract
Molecular dynamics simulations can reproduce the water structure around proteins in crystal structure only if a local clustering is performed.
Funder
Kungliga Fysiografiska Sällskapet i Lund
Knut och Alice Wallenbergs Stiftelse
Vetenskapsrådet
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemical Engineering,General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2020/RA/C9RA09601A
Reference46 articles.
1. WATER MEDIATION IN PROTEIN FOLDING AND MOLECULAR RECOGNITION
2. Protein–water interactions in a dynamic world
3. Evidence of Water Molecules—A Statistical Evaluation of Water Molecules Based on Electron Density
4. Bulk-solvent and overall scaling revisited: faster calculations, improved results
5. How Can Hydrophobic Association Be Enthalpy Driven?
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