Smith LJ - Search Results

1

Validation of Molecular Simulation: An Overview of Issues.

van Gunsteren WF, Daura X, Hansen N, Mark AE, Oostenbrink C, Riniker S, Smith LJ. van Gunsteren WF, et al. Among authors: smith lj. Angew Chem Int Ed Engl. 2018 Jan 22;57(4):884-902. doi: 10.1002/anie.201702945. Epub 2017 Dec 27. Angew Chem Int Ed Engl. 2018. PMID: 28682472 Review.

2

Deriving Structural Information from Experimentally Measured Data on Biomolecules.

van Gunsteren WF, Allison JR, Daura X, Dolenc J, Hansen N, Mark AE, Oostenbrink C, Rusu VH, Smith LJ. van Gunsteren WF, et al. Among authors: smith lj. Angew Chem Int Ed Engl. 2016 Dec 23;55(52):15990-16010. doi: 10.1002/anie.201601828. Epub 2016 Nov 8. Angew Chem Int Ed Engl. 2016. PMID: 27862777 Review.

3

Disulfide bond shuffling in bovine alpha-lactalbumin: MD simulation confirms experiment.

Schmid N, Bolliger C, Smith LJ, van Gunsteren WF. Schmid N, et al. Among authors: smith lj. Biochemistry. 2008 Nov 18;47(46):12104-7. doi: 10.1021/bi8013455. Epub 2008 Oct 23. Biochemistry. 2008. PMID: 18942855

4

Ester-linked hen egg white lysozyme shows a compact fold in a molecular dynamics simulation - possible causes and sensitivity of experimentally observable quantities to structural changes maintaining this compact fold.

Eichenberger AP, Smith LJ, van Gunsteren WF. Eichenberger AP, et al. Among authors: smith lj. FEBS J. 2012 Jan;279(2):299-315. doi: 10.1111/j.1742-4658.2011.08424.x. Epub 2011 Dec 9. FEBS J. 2012. PMID: 22093234 Free article.

5

Structure of hen egg-white lysozyme solvated in TFE/water: a molecular dynamics simulation study based on NMR data.

Eichenberger AP, van Gunsteren WF, Smith LJ. Eichenberger AP, et al. Among authors: smith lj. J Biomol NMR. 2013 Apr;55(4):339-53. doi: 10.1007/s10858-013-9717-y. Epub 2013 Mar 14. J Biomol NMR. 2013. PMID: 23494634

6

On the use of time-averaging restraints when deriving biomolecular structure from ³J -coupling values obtained from NMR experiments.

Smith LJ, van Gunsteren WF, Hansen N. Smith LJ, et al. J Biomol NMR. 2016 Sep;66(1):69-83. doi: 10.1007/s10858-016-0058-5. Epub 2016 Sep 15. J Biomol NMR. 2016. PMID: 27627888

7

Using Complementary NMR Data Sets To Detect Inconsistencies and Model Flaws in the Structure Determination of Human Interleukin-4.

Smith LJ, van Gunsteren WF, Hansen N. Smith LJ, et al. J Phys Chem B. 2017 Jul 27;121(29):7055-7063. doi: 10.1021/acs.jpcb.7b03647. Epub 2017 Jul 13. J Phys Chem B. 2017. PMID: 28640620

8

On the Use of Side-Chain NMR Relaxation Data to Derive Structural and Dynamical Information on Proteins: A Case Study Using Hen Lysozyme.

Smith LJ, van Gunsteren WF, Hansen N. Smith LJ, et al. Chembiochem. 2021 Mar 16;22(6):1049-1064. doi: 10.1002/cbic.202000674. Epub 2020 Dec 14. Chembiochem. 2021. PMID: 33146424 Free PMC article.

9

Molecular dynamics simulation or structure refinement of proteins: are solvent molecules required? A case study using hen lysozyme.

Pechlaner M, van Gunsteren WF, Hansen N, Smith LJ. Pechlaner M, et al. Among authors: smith lj. Eur Biophys J. 2022 Apr;51(3):265-282. doi: 10.1007/s00249-022-01593-1. Epub 2022 Mar 18. Eur Biophys J. 2022. PMID: 35303138 Free PMC article.

10

Validation of the GROMOS force-field parameter set 45Alpha3 against nuclear magnetic resonance data of hen egg lysozyme.

Soares TA, Daura X, Oostenbrink C, Smith LJ, van Gunsteren WF. Soares TA, et al. Among authors: smith lj. J Biomol NMR. 2004 Dec;30(4):407-22. doi: 10.1007/s10858-004-5430-1. J Biomol NMR. 2004. PMID: 15630561

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