Tuppurainen K - Search Results

1

Comprehensive strategy for proton chemical shift prediction: linear prediction with nonlinear corrections.

Laatikainen R, Hassinen T, Lehtivarjo J, Tiainen M, Jungman J, Tynkkynen T, Korhonen SP, Niemitz M, Poutiainen P, Jääskeläinen O, Väisänen T, Weisell J, Soininen P, Laatikainen P, Martonen H, Tuppurainen K. Laatikainen R, et al. Among authors: tuppurainen k. J Chem Inf Model. 2014 Feb 24;54(2):419-30. doi: 10.1021/ci400648s. Epub 2014 Feb 11. J Chem Inf Model. 2014. PMID: 24455975

2

FLUFF-BALL, a template-based grid-independent superposition and QSAR technique: validation using a benchmark steroid data set.

Korhonen SP, Tuppurainen K, Laatikainen R, Peräkylä M. Korhonen SP, et al. Among authors: tuppurainen k. J Chem Inf Comput Sci. 2003 Nov-Dec;43(6):1780-93. doi: 10.1021/ci034027o. J Chem Inf Comput Sci. 2003. PMID: 14632424

3

Comparing the performance of FLUFF-BALL to SEAL-CoMFA with a large diverse estrogen data set: from relevant superpositions to solid predictions.

Korhonen SP, Tuppurainen K, Laatikainen R, Peräkylä M. Korhonen SP, et al. Among authors: tuppurainen k. J Chem Inf Model. 2005 Nov-Dec;45(6):1874-83. doi: 10.1021/ci050021i. J Chem Inf Model. 2005. PMID: 16309295

4

Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction.

Lehtivarjo J, Tuppurainen K, Hassinen T, Laatikainen R, Peräkylä M. Lehtivarjo J, et al. Among authors: tuppurainen k. J Biomol NMR. 2012 Mar;52(3):257-67. doi: 10.1007/s10858-012-9609-6. J Biomol NMR. 2012. PMID: 22314705

5

Evaluation of a novel electronic eigenvalue (EEVA) molecular descriptor for QSAR/QSPR studies: validation using a benchmark steroid data set.

Tuppurainen K, Viisas M, Laatikainen R, Peräkylä M. Tuppurainen K, et al. J Chem Inf Comput Sci. 2002 May-Jun;42(3):607-13. doi: 10.1021/ci0103830. J Chem Inf Comput Sci. 2002. PMID: 12086522

6

Ligand intramolecular motions in ligand-protein interaction: ALPHA, a novel dynamic descriptor and a QSAR study with extended steroid benchmark dataset.

Tuppurainen K, Viisas M, Peräkylä M, Laatikainen R. Tuppurainen K, et al. J Comput Aided Mol Des. 2004 Mar;18(3):175-87. doi: 10.1023/b:jcam.0000035198.11110.48. J Comput Aided Mol Des. 2004. PMID: 15368918

7

Correlative motions and memory effects in molecular dynamics simulations of molecules: principal components and rescaled range analysis suggest that the motions of native BPTI are more correlated than those of its mutants.

Saarela JT, Tuppurainen K, Peräkylä M, Santa H, Laatikainen R. Saarela JT, et al. Among authors: tuppurainen k. Biophys Chem. 2002 Jan 23;95(1):49-57. doi: 10.1016/s0301-4622(01)00250-2. Biophys Chem. 2002. PMID: 11880172

8

Improving the performance of SOMFA by use of standard multivariate methods.

Korhonen SP, Tuppurainen K, Laatikainen R, Peräkylä M. Korhonen SP, et al. Among authors: tuppurainen k. SAR QSAR Environ Res. 2005 Dec;16(6):567-79. doi: 10.1080/10659360500468419. SAR QSAR Environ Res. 2005. PMID: 16428132

9

Structural and electronic properties of MX compounds related to TA100 mutagenicity. A semi-empirical molecular orbital QSAR study.

Tuppurainen K, Lötjönen S, Laatikainen R, Vartiainen T. Tuppurainen K, et al. Mutat Res. 1992 Apr;266(2):181-8. doi: 10.1016/0027-5107(92)90185-5. Mutat Res. 1992. PMID: 1373827

10

NMR protocol for determination of oxidation susceptibility of serum lipids and application of the protocol to a chocolate study.

Tynkkynen T, Mursu J, Nurmi T, Tuppurainen K, Laatikainen R, Soininen P. Tynkkynen T, et al. Among authors: tuppurainen k. Metabolomics. 2012 Jun;8(3):386-398. doi: 10.1007/s11306-011-0323-2. Epub 2011 Jun 3. Metabolomics. 2012. PMID: 22661918 Free PMC article.

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