W F van Gunsteren
Overview
Explore the profile of W F van Gunsteren including associated specialties, affiliations and a list of published articles.
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Articles
117
Citations
1998
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Recent Articles
1.
Nanzer A, van Gunsteren W, Torda A
J Biomol NMR
. 2012 Aug;
6(3):313-20.
PMID: 22910850
Time-averaged restraints in molecular dynamics simulations offer a means to account for the averaging that is implicit in NMR spectroscopic data. We present a systematic investigation of the parameters which...
2.
Peng J, Schiffer C, Xu P, van Gunsteren W, Ernst R
J Biomol NMR
. 2010 Sep;
8(4):453-76.
PMID: 20859779
The influence of water binding on the conformational dynamics of the cyclic decapeptide antamanide dissolved in the model lipophilic environment chloroform is investigated by NMR relaxation measurements. The water-peptide complex...
3.
Nanzer A, Huber T, Torda A, van Gunsteren W
J Biomol NMR
. 2010 Aug;
8(3):285-91.
PMID: 20686882
Application of the weak-coupling scheme to restrain the configurations of a molecular system to a set of NOE distance restraints is investigated using two test systems: (i) a 15-atom chain...
4.
Scott W, Mark A, van Gunsteren W
J Biomol NMR
. 2009 Dec;
12(4):501-8.
PMID: 20012761
Introducing experimental values as restraints into molecular dynamics (MD) simulations to bias the values of particular molecular properties, such as nuclear Overhauser effect intensities or distances, (3)J coupling constants, chemical...
5.
Gattin Z, Riniker S, Hore P, Mok K, van Gunsteren W
Protein Sci
. 2009 Aug;
18(10):2090-9.
PMID: 19693803
The effects of temperature and urea denaturation (6M urea) on the dominant structures of the 20-residue Trp-cage mini-protein TC5b are investigated by molecular dynamics simulations of the protein at different...
6.
Soares T, Daura X, Oostenbrink C, Smith L, van Gunsteren W
J Biomol NMR
. 2005 Jan;
30(4):407-22.
PMID: 15630561
The quality of molecular dynamics (MD) simulations of proteins depends critically on the biomolecular force field that is used. Such force fields are defined by force-field parameter sets, which are...
7.
van den Bosch M, Swart M, van Gunsteren W, Canters G
J Mol Biol
. 2004 Nov;
344(3):725-38.
PMID: 15533441
Molecular dynamics (MD) simulations have been performed on quercetin 2,3 dioxygenase (2,3QD) to study the mobility and flexibility of the substrate cavity. 2,3QD is the only firmly established Cu-containing dioxygenase...
8.
Kony D, Damm W, Stoll S, van Gunsteren W
J Comput Chem
. 2002 Oct;
23(15):1416-29.
PMID: 12370944
This work describes an improved version of the original OPLS-all atom (OPLS-AA) force field for carbohydrates (Damm et al., J Comp Chem 1997, 18, 1955). The improvement is achieved by...
9.
Hamprecht F, Achleitner U, Krismer A, Lindner K, Wenzel V, Strohmenger H, et al.
Resuscitation
. 2001 Nov;
50(3):287-96.
PMID: 11719158
Background: Noninvasive prediction of defibrillation success after cardiac arrest and cardiopulmonary resuscitation (CPR) may help in determining the optimal time for a countershock, and thus increase the chance for survival....
10.
Schuler L, Walde P, Luisi P, van Gunsteren W
Eur Biophys J
. 2001 Oct;
30(5):330-43.
PMID: 11592690
Aggregates of n-dodecyl phosphate present an attractive model system of simple phospholipid amphiphile supramolecular structures for study by molecular dynamics simulation, since these systems have previously been studied experimentally under...