Tielker N - Search Results

1

The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK _a, and cyclohexane-water log D.

Tielker N, Tomazic D, Heil J, Kloss T, Ehrhart S, Güssregen S, Schmidt KF, Kast SM. Tielker N, et al. J Comput Aided Mol Des. 2016 Nov;30(11):1035-1044. doi: 10.1007/s10822-016-9939-7. Epub 2016 Aug 23. J Comput Aided Mol Des. 2016. PMID: 27554666

2

The SAMPL6 challenge on predicting aqueous pK_a values from EC-RISM theory.

Tielker N, Eberlein L, Güssregen S, Kast SM. Tielker N, et al. J Comput Aided Mol Des. 2018 Oct;32(10):1151-1163. doi: 10.1007/s10822-018-0140-z. Epub 2018 Aug 2. J Comput Aided Mol Des. 2018. PMID: 30073500

3

The SAMPL6 challenge on predicting octanol-water partition coefficients from EC-RISM theory.

Tielker N, Tomazic D, Eberlein L, Güssregen S, Kast SM. Tielker N, et al. J Comput Aided Mol Des. 2020 Apr;34(4):453-461. doi: 10.1007/s10822-020-00283-4. Epub 2020 Jan 24. J Comput Aided Mol Des. 2020. PMID: 31981015 Free PMC article.

4

Quantum-mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?

Tielker N, Eberlein L, Hessler G, Schmidt KF, Güssregen S, Kast SM. Tielker N, et al. J Comput Aided Mol Des. 2021 Apr;35(4):453-472. doi: 10.1007/s10822-020-00347-5. Epub 2020 Oct 20. J Comput Aided Mol Des. 2021. PMID: 33079358 Free PMC article.

5

Evaluation of log P, pK_a, and log D predictions from the SAMPL7 blind challenge.

Bergazin TD, Tielker N, Zhang Y, Mao J, Gunner MR, Francisco K, Ballatore C, Kast SM, Mobley DL. Bergazin TD, et al. Among authors: tielker n. J Comput Aided Mol Des. 2021 Jul;35(7):771-802. doi: 10.1007/s10822-021-00397-3. Epub 2021 Jun 24. J Comput Aided Mol Des. 2021. PMID: 34169394 Free PMC article.

6

SAMPL7 physical property prediction from EC-RISM theory.

Tielker N, Güssregen S, Kast SM. Tielker N, et al. J Comput Aided Mol Des. 2021 Aug;35(8):933-941. doi: 10.1007/s10822-021-00410-9. Epub 2021 Jul 19. J Comput Aided Mol Des. 2021. PMID: 34278539 Free PMC article.

7

pK_a calculations for tautomerizable and conformationally flexible molecules: partition function vs. state transition approach.

Tielker N, Eberlein L, Chodun C, Güssregen S, Kast SM. Tielker N, et al. J Mol Model. 2019 Apr 30;25(5):139. doi: 10.1007/s00894-019-4033-4. J Mol Model. 2019. PMID: 31041535

8

Pressure-dependent electronic structure calculations using integral equation-based solvation models.

Pongratz T, Kibies P, Eberlein L, Tielker N, Hölzl C, Imoto S, Beck Erlach M, Kurrmann S, Schummel PH, Hofmann M, Reiser O, Winter R, Kremer W, Kalbitzer HR, Marx D, Horinek D, Kast SM. Pongratz T, et al. Among authors: tielker n. Biophys Chem. 2020 Feb;257:106258. doi: 10.1016/j.bpc.2019.106258. Epub 2019 Aug 27. Biophys Chem. 2020. PMID: 31881504

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My NCBI Filters

Text availability

Article attribute

Article type

Publication date

8 results

Search Page