Juuso Lehtivarjo

21.08.2014
School of Pharmacy, University of Eastern Finland, Kuopio Campus

Predicting NMR parameters from the molecular structure

Reviewers:

Professor Professor Mark Johnson, Ph.D.Department of Biosciences Åbo Akademi, Turku

Dr. Wouter Boomsma, Department of Biology, University of Copenhagen, Copenhagen, Denmark

Opponent:

Professor Aatto Laaksonen, Department of Materials and Environmental Chemistry Stockholm University, Stockholm, Sweden

Custos:

Docent Mikael Peräkylä, School of Pharmacy, University of Eastern Finland, Kuopio Campus

Publications:

  1. Lehtivarjo J, Hassinen T, Korhonen S-P, Peräkylä M and Laatikainen R. (2009) 4D prediction of protein 1H chemical shifts. Journal of Biomolecular NMR 45: 413-426.
  2. Lehtivarjo J, Tuppurainen K, Hassinen T, Laatikainen R and Peräkylä M. (2012) Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction. Journal of Biomolecular NMR 52: 257-267, 2012.
  3. Lehtivarjo J, Niemitz M and Korhonen S-P. (2014) Universal J-coupling prediction. Journal of Chemical Information and Modeling 54: 810-817.