Smith DM - Search Results

1

Structural characterization of an ionic liquid in bulk and in nano-confined environment using data from MD simulations.

Vučemilović-Alagić N, Banhatti RD, Stepić R, Wick CR, Berger D, Gaimann MU, Baer A, Harting J, Smith DM, Smith AS. Vučemilović-Alagić N, et al. Among authors: smith as, smith dm. Data Brief. 2019 Nov 23;28:104794. doi: 10.1016/j.dib.2019.104794. eCollection 2020 Feb. Data Brief. 2019. PMID: 31871969 Free PMC article.

2

Establishing conditions for simulating hydrophobic solutes in electric fields by molecular dynamics: effects of the long-range van der Waals treatment on the apparent particle mobility.

Miličević Z, Marrink SJ, Smith AS, Smith DM. Miličević Z, et al. Among authors: smith as, smith dm. J Mol Model. 2014 Aug;20(8):2359. doi: 10.1007/s00894-014-2359-5. Epub 2014 Aug 8. J Mol Model. 2014. PMID: 25102936

3

Complementary Molecular Dynamics and X-ray Reflectivity Study of an Imidazolium-Based Ionic Liquid at a Neutral Sapphire Interface.

Brkljača Z, Klimczak M, Miličević Z, Weisser M, Taccardi N, Wasserscheid P, Smith DM, Magerl A, Smith AS. Brkljača Z, et al. Among authors: smith as, smith dm. J Phys Chem Lett. 2015 Feb 5;6(3):549-55. doi: 10.1021/jz5024493. Epub 2015 Jan 26. J Phys Chem Lett. 2015. PMID: 26261977

4

Calculating CD Spectra of Flexible Peptides: An Assessment of TD-DFT Functionals.

Brkljača Z, Mališ M, Smith DM, Smith AS. Brkljača Z, et al. Among authors: smith as, smith dm. J Chem Theory Comput. 2014 Aug 12;10(8):3270-9. doi: 10.1021/ct500071t. Epub 2014 Jun 20. J Chem Theory Comput. 2014. PMID: 26588296

5

The Protonation States of the Active-Site Histidines in (6-4) Photolyase.

Condic-Jurkic K, Smith AS, Zipse H, Smith DM. Condic-Jurkic K, et al. Among authors: smith as, smith dm. J Chem Theory Comput. 2012 Mar 13;8(3):1078-91. doi: 10.1021/ct2005648. Epub 2012 Feb 9. J Chem Theory Comput. 2012. PMID: 26593369

6

Calculation of the CD Spectrum of a Peptide from Its Conformational Phase Space: The Case of Met-enkephalin and Its Unnatural Analogue.

Brkljača Z, Čondić-Jurkić K, Smith AS, Smith DM. Brkljača Z, et al. Among authors: smith as, smith dm. J Chem Theory Comput. 2012 May 8;8(5):1694-705. doi: 10.1021/ct200868y. Epub 2012 Apr 10. J Chem Theory Comput. 2012. PMID: 26593663

7

Modeling the Reactions Catalyzed by Coenzyme B₁₂ Dependent Enzymes: Accuracy and Cost-Quality Balance.

Wick CR, Smith DM. Wick CR, et al. Among authors: smith dm. J Phys Chem A. 2018 Feb 15;122(6):1747-1755. doi: 10.1021/acs.jpca.7b11798. Epub 2018 Feb 7. J Phys Chem A. 2018. PMID: 29389127

8

Mechanism of the Water-Gas Shift Reaction Catalyzed by Efficient Ruthenium-Based Catalysts: A Computational and Experimental Study.

Stepić R, Wick CR, Strobel V, Berger D, Vučemilović-Alagić N, Haumann M, Wasserscheid P, Smith AS, Smith DM. Stepić R, et al. Among authors: smith as, smith dm. Angew Chem Int Ed Engl. 2019 Jan 14;58(3):741-745. doi: 10.1002/anie.201811627. Epub 2018 Dec 12. Angew Chem Int Ed Engl. 2019. PMID: 30467935

9

The Influence of Chemical Change on Protein Dynamics: A Case Study with Pyruvate Formate-Lyase.

Hanževački M, Čondić-Jurkić K, Banhatti RD, Smith AS, Smith DM. Hanževački M, et al. Among authors: smith as, smith dm. Chemistry. 2019 Jul 2;25(37):8741-8753. doi: 10.1002/chem.201900663. Epub 2019 May 9. Chemistry. 2019. PMID: 30901109

10

Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces.

Vučemilović-Alagić N, Banhatti RD, Stepić R, Wick CR, Berger D, Gaimann MU, Baer A, Harting J, Smith DM, Smith AS. Vučemilović-Alagić N, et al. Among authors: smith as, smith dm. J Colloid Interface Sci. 2019 Oct 1;553:350-363. doi: 10.1016/j.jcis.2019.06.017. Epub 2019 Jun 6. J Colloid Interface Sci. 2019. PMID: 31220709

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