Tkatchenko A - Search Results

1

Predictive QM/MM Modeling of Modulations in Protein-Protein Binding by Lysine Methylation.

Rahman S, Wineman-Fisher V, Al-Hamdani Y, Tkatchenko A, Varma S. Rahman S, et al. Among authors: tkatchenko a. J Mol Biol. 2021 Feb 5;433(3):166745. doi: 10.1016/j.jmb.2020.166745. Epub 2020 Dec 9. J Mol Biol. 2021. PMID: 33307090 Free PMC article.

2

Role of methyl-induced polarization in ion binding.

Rossi M, Tkatchenko A, Rempe SB, Varma S. Rossi M, et al. Among authors: tkatchenko a. Proc Natl Acad Sci U S A. 2013 Aug 6;110(32):12978-83. doi: 10.1073/pnas.1302757110. Epub 2013 Jul 22. Proc Natl Acad Sci U S A. 2013. PMID: 23878238 Free PMC article.

3

Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy.

Al-Hamdani YS, Rossi M, Alfè D, Tsatsoulis T, Ramberger B, Brandenburg JG, Zen A, Kresse G, Grüneis A, Tkatchenko A, Michaelides A. Al-Hamdani YS, et al. Among authors: tkatchenko a. J Chem Phys. 2017 Jul 28;147(4):044710. doi: 10.1063/1.4985878. J Chem Phys. 2017. PMID: 28764374

4

Understanding non-covalent interactions in larger molecular complexes from first principles.

Al-Hamdani YS, Tkatchenko A. Al-Hamdani YS, et al. Among authors: tkatchenko a. J Chem Phys. 2019 Jan 7;150(1):010901. doi: 10.1063/1.5075487. J Chem Phys. 2019. PMID: 30621423 Free PMC article.

5

Ion-Hydroxyl Interactions: From High-Level Quantum Benchmarks to Transferable Polarizable Force Fields.

Wineman-Fisher V, Al-Hamdani Y, Addou I, Tkatchenko A, Varma S. Wineman-Fisher V, et al. Among authors: tkatchenko a. J Chem Theory Comput. 2019 Apr 9;15(4):2444-2453. doi: 10.1021/acs.jctc.8b01198. Epub 2019 Mar 13. J Chem Theory Comput. 2019. PMID: 30830778 Free PMC article.

6

Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions.

Stöhr M, Tkatchenko A. Stöhr M, et al. Among authors: tkatchenko a. Sci Adv. 2019 Dec 13;5(12):eaax0024. doi: 10.1126/sciadv.aax0024. eCollection 2019 Dec. Sci Adv. 2019. PMID: 31853494 Free PMC article.

7

Improved description of ligand polarization enhances transferability of ion-ligand interactions.

Wineman-Fisher V, Al-Hamdani Y, Nagy PR, Tkatchenko A, Varma S. Wineman-Fisher V, et al. Among authors: tkatchenko a. J Chem Phys. 2020 Sep 7;153(9):094115. doi: 10.1063/5.0022058. J Chem Phys. 2020. PMID: 32891085 Free PMC article.

8

Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials.

Stöhr M, Sadhukhan M, Al-Hamdani YS, Hermann J, Tkatchenko A. Stöhr M, et al. Among authors: tkatchenko a. Nat Commun. 2021 Jan 8;12(1):137. doi: 10.1038/s41467-020-20473-w. Nat Commun. 2021. PMID: 33420079 Free PMC article.

9

Molecular basis for higher affinity of SARS-CoV-2 spike RBD for human ACE2 receptor.

Delgado JM, Duro N, Rogers DM, Tkatchenko A, Pandit SA, Varma S. Delgado JM, et al. Among authors: tkatchenko a. Proteins. 2021 Sep;89(9):1134-1144. doi: 10.1002/prot.26086. Epub 2021 Apr 26. Proteins. 2021. PMID: 33864655 Free PMC article.

10

Methyl-Induced Polarization Destabilizes the Noncovalent Interactions of N-Methylated Lysines.

Rahman S, Wineman-Fisher V, Nagy PR, Al-Hamdani Y, Tkatchenko A, Varma S. Rahman S, et al. Among authors: tkatchenko a. Chemistry. 2021 Jul 26;27(42):11005-11014. doi: 10.1002/chem.202100644. Epub 2021 Jun 17. Chemistry. 2021. PMID: 33999467 Free PMC article.

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