K. Tuppurainen

发表

Methods for imputation of missing values in air quality data sets

Harri Niska, M. Kolehmainen, J. Ruuskanen, 2004 .

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

R. Laatikainen, K. Tuppurainen, Juuso Lehtivarjo, 2012, Journal of Biomolecular NMR.

Performance of (consensus) kNN QSAR for predicting estrogenic activity in a large diverse set of organic compounds

J. Ruuskanen, K. Tuppurainen, A. Asikainen, 2004, SAR and QSAR in environmental research.

About the mutagenicity of chlorine-substituted furanones and halopropenals. A QSAR study using molecular orbital indices.

K Tuppurainen, R Laatikainen, T. Tamm, 1991, Mutation research.

Formation of PCDDs and PCDFs in municipal waste incineration and its inhibition mechanisms: A review

Juhani Ruuskanen, Kari Tuppurainen, Päivi Ruokojärvi, 1998 .

A plausible mechanism for the mutagenic activity (Salmonella typhimurium TA100) of MX compounds: a formation of CG-CG(+)-CG radical cation by one-electron reduction.

K. Tuppurainen, 1997, SAR and QSAR in environmental research.

Effect of catalysts and chlorine source on the formation of organic chlorinated compounds

J. Ruuskanen, K. Tuppurainen, P. Ruokojärvi, 1995 .

Characterisation of the chemical and biological properties of molecules with QSAR/QSPR and chemical grouping, and its application to a group of alkyl ethers

M. Kolehmainen, K. Tuppurainen, Jukka-Pekka Skön, 2008, SAR and QSAR in environmental research.

Alternative QSAR models for selected estradiol and cytochrome P450 ligands: comparison between classical, spectroscopic, CoMFA and GRID/GOLPE methods

J. Ruuskanen, K. Tuppurainen, A. Asikainen, 2005, SAR and QSAR in environmental research.

Frontier orbital energies, hydrophobicity and steric factors as physical QSAR descriptors of molecular mutagenicity. A review with a case study: MX compounds.

K Tuppurainen, K. Tuppurainen, 1999, Chemosphere.

Quantification of 1H NMR spectra of human cerebrospinal fluid: a protocol based on constrained total-line-shape analysis

M. Laakso, T. Pirttilä, P. Soininen, 2008, Metabolomics.

Effect of urea on fly ash PCDD/F concentrations in different particle sizes.

J. Ruuskanen, K. Tuppurainen, P. Ruokojärvi, 2001, Chemosphere.

NMR and molecular modeling in environmental chemistry: prediction of 13C chemical shifts in selected C10-chloroterpenes employing DFT/GIAO theory.

J. Ruuskanen, K. Tuppurainen, 2003, Chemosphere.

NMR spectroscopy in environmental chemistry: 1H and 13C NMR chemical shift assignments of chlorinated dibenzothiophenes based on two‐dimensional NMR techniques and ab initio MO and DFT/GIAO calculations

K. Tuppurainen, M. Peräkylä, E. Kolehmainen, 1999 .

Accurate determination and analysis of the temperature dependence of long‐range spin–spin couplings in 2‐chlorobenzaldehyde

Y. Hiltunen, R. Laatikainen, K. Tuppurainen, 1990 .

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

J. Mursu, P. Soininen, T. Nurmi, 2011, Metabolomics.

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

R. Laatikainen, K. Tuppurainen, Juuso Lehtivarjo, 2012, Journal of Biomolecular NMR.

A plausible mechanism for copper-catalyzed oxidative chlorophenol coupling reactions. Semi-empirical AM1 and ab initio 3-21G molecular orbital studies

J. Ruuskanen, K. Tuppurainen, 1999 .

Solvent dependence of rotational energetics and formyl-proton long-range spin-spin coupling behavior of 2,6-dichloro- and 2,6-dinitrobenzaldehydes using dipolar couplings and temperature dependence of long-range couplings

Y. Hiltunen, R. Laatikainen, K. Tuppurainen, 1999 .

A molecular dynamics approach concerning the structures of 2‐hydroxy‐ and 2‐methoxy‐benzyl methyl ethers based on the nJ(CH2, H) long‐range spin–spin couplings

R. Laatikainen, K. Tuppurainen, 1986 .

Conformational dependence of vinyl proton long-range coupling constants in styrenoic system. An application of solvent and temperature dependence of parabenzylic coupling constant for determination of torsional barriers

R. Laatikainen, K. Tuppurainen, E. Kolehmainen, 1988 .

SOMFA on Large Diverse Xenoestrogen Dataset: The Effect of Superposition Algorithms and External Regression Tools

Reino Laatikainen, Arja Asikainen, Kari Tuppurainen, 2007 .

Improving the performance of SOMFA by use of standard multivariate methods

S-P Korhonen, K Tuppurainen, R Laatikainen, 2005, SAR and QSAR in environmental research.

QSAR approach to molecular mutagenicity: A survey and a case study: MX compounds

K. Tuppurainen, 1994 .

Perspectives on the formation of polychlorinated dibenzo-p-dioxins and dibenzofurans during municipal solid waste (MSW) incineration and other combustion processes.

Arja Asikainen, Juhani Ruuskanen, Kari Tuppurainen, 2003, Accounts of chemical research.

Chlorinated phenoxy radicals and phenolate anions as precursors of polychlorinated dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs) in municipal waste incineration: a semi-empirical AM1 molecular orbital study

J. Ruuskanen, K. Tuppurainen, J. Tarhanen, 1994 .

Chemical inhibition of PCDD/F formation in incineration processes.

Juhani Ruuskanen, J. Ruuskanen, K. Tuppurainen, 2004, The Science of the total environment.

The effect of inorganic and organic chlorine on formation of highly chlorinated organic compounds during incineration: Laboratory pilot study

J. Ruuskanen, K. Tuppurainen, P. Ruokojärvi, 1994 .

Binding of some dioxins and dibenzofurans to the Ah receptor. A QSAR model based on comparative molecular field analysis (CoMFA)

Antti Poso, Juhani Ruuskanen, Kari Tuppurainen, 1993 .

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.

R. Laatikainen, K. Tuppurainen, M. Peräkylä, 2002, Biophysical chemistry.

Internal motions of native lysozyme are more organized than those of mutants: a principal component analysis of molecular dynamics data.

K Tuppurainen, R Laatikainen, R. Laatikainen, 1998, Biophysical chemistry.

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

Reino Laatikainen, Kari Tuppurainen, Mikael Peräkylä, 2004, J. Comput. Aided Mol. Des..

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

K Tuppurainen, R Laatikainen, T. Vartiainen, 1992, Mutation research.

Chlorophenols as Precursors of PCDD/Fs in Incineration Processes: Correlations, PLS Modeling, and Reaction Mechanisms

Arja Asikainen, Juhani Ruuskanen, Kari Tuppurainen, 2000 .

Effect of liquid inhibitors on PCDD/F formation. Prediction of particle-phase PCDD/F concentrations using PLS modelling with gas-phase chlorophenol concentrations as independent variables.

K Tuppurainen, J. Ruuskanen, K. Tuppurainen, 1999, Chemosphere.

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

J. Mursu, P. Soininen, T. Nurmi, 2011, Metabolomics.

FLUFF-BALL, A Template-Based Grid-Independent Superposition and QSAR Technique: Validation Using a Benchmark Steroid Data Set

Reino Laatikainen, Kari Tuppurainen, Samuli-Petrus Korhonen, 2003, J. Chem. Inf. Comput. Sci..

Comprehensive Strategy for Proton Chemical Shift Prediction: Linear Prediction with Nonlinear Corrections

Reino Laatikainen, Kari Tuppurainen, Samuli-Petrus Korhonen, 2014, J. Chem. Inf. Model..

Performance of multicomponent self-organizing regression (MCSOR) in QSAR, QSPR, and multivariate calibration: comparison with partial least-squares (PLS) and validation with large external data sets

J. Ruuskanen, K. Tuppurainen, Samuli-Petrus Korhonen, 2006, SAR and QSAR in environmental research.

Spectroscopic QSAR Methods and Self-Organizing Molecular Field Analysis for Relating Molecular Structure and Estrogenic Activity

Arja Asikainen, Juhani Ruuskanen, Kari Tuppurainen, 2003, J. Chem. Inf. Comput. Sci..

Effect of gaseous inhibitors on PCDD/F formation

Juhani Ruuskanen, Kari Tuppurainen, Päivi Ruokojärvi, 1998 .

Evaluation of a Novel Electronic Eigenvalue (EEVA) Molecular Descriptor for QSAR/QSPR Studies: Validation Using a Benchmark Steroid Data Set

Reino Laatikainen, Kari Tuppurainen, Mikael Peräkylä, 2002, J. Chem. Inf. Comput. Sci..

Urea as a PCDD/F Inhibitor in Municipal Waste Incineration

J. Ruuskanen, K. Tuppurainen, A. Asikainen, 2001, Journal of the Air and Waste Management Association.

Structure-based classification of active and inactive estrogenic compounds by decision tree, LVQ and kNN methods.

Mikko Kolehmainen, Arja Asikainen, Juhani Ruuskanen, 2006, Chemosphere.

Consensus kNN QSAR: a versatile method for predicting the estrogenic activity of organic compounds in silico. A comparative study with five estrogen receptors and a large, diverse set of ligands.

Juhani Ruuskanen, J. Ruuskanen, K. Tuppurainen, 2004, Environmental science & technology.

Modelling of molecular mutagenicity with comparative molecular field analysis (CoMFA). Structural and electronic properties of MX compounds related to TA 100 mutagenicity

Antti Poso, Kari Tuppurainen, Jukka Gynther, 1994 .

On the mutagenicity of MX compounds.

K. Tuppurainen, S. Lötjönen, 1993, Mutation research.

On the electronic structure of MX compounds

K. Tuppurainen, 1992 .

Comparative Molecular Field Analysis (CoMFA) of MX Compounds using different Semi-empirical Methods: LUMO Field and its Correlation with Mutagenic Activity

A. Poso, K. Tuppurainen, J. Gynther, 1996 .

Dioxaspiro-type structures as intermediates in the formation of polychlorinated dibenzo-p-dioxins. A semi-empirical AM1 molecular orbital study

J. Ruuskanen, K. Tuppurainen, I. Halonen, 1996 .

Binding of Some Dioxins and Dibenzofurans to the Ah Receptor. A QSAR Model Based on Comparative Molecular Field Analysis (CoMFA).

A. Poso, J. Ruuskanen, K. Tuppurainen, 1993 .

A general procedure for transformation of abstract factor solution to real one in presence of linear constraints. An application for chemical component analysis from NMR data

Reino Laatikainen, Kari Tuppurainen, R. Laatikainen, 1990, Comput. Chem..

On the structural and electronic properties of methylenemalonaldehyde

R. Laatikainen, K. Tuppurainen, 1993 .

Electronic eigenvalue (EEVA): a new QSAR/QSPR descriptor for electronic substituent effects based on molecular orbital energies. A QSAR approach to the Ah receptor binding affinity of polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs).

K Tuppurainen, J. Ruuskanen, K. Tuppurainen, 2000, Chemosphere.