The current understanding of KRAS protein structure and dynamics

by Tatu Pantsar
Published 2020-01-01

KRAS(G12C)–AMG 510 interaction dynamics revealed by all-atom molecular dynamics simulations

by Tatu Pantsar
Published 2020-07-01

Binding Affinity via Docking: Fact and Fiction

by Tatu Pantsar, Antti Poso
Published 2018-07-01

The autoinhibited state of MKK4: Phosphorylation, putative dimerization and R134W mutant studied by molecular dynamics simulations

by Ekaterina Shevchenko, Antti Poso, Tatu Pantsar
Published 2020-01-01

Assessment of mutation probabilities of KRAS G12 missense mutants and their long-timescale dynamics by atomistic molecular simulations and Markov state modeling.

by Tatu Pantsar, Sami Rissanen, Daniel Dauch, Tuomo Laitinen, Ilpo Vattulainen, Antti Poso
Published 2018-09-01

Design, Synthesis and Biological Evaluation of 7-Chloro-9<i>H</i>-pyrimido[4,5-<i>b</i>]indole-based Glycogen Synthase Kinase-3β Inhibitors

by Stanislav Andreev, Tatu Pantsar, Francesco Ansideri, Mark Kudolo, Michael Forster, Dieter Schollmeyer, Stefan A. Laufer, Pierre Koch
Published 2019-06-01

Discovery and Evaluation of Enantiopure 9<i>H</i>-pyrimido[4,5-<i>b</i>]indoles as Nanomolar GSK-3β Inhibitors with Improved Metabolic Stability

by Stanislav Andreev, Tatu Pantsar, Ahmed El-Gokha, Francesco Ansideri, Mark Kudolo, Débora Bublitz Anton, Giulia Sita, Jenny Romasco, Christian Geibel, Michael Lämmerhofer, Márcia Ines Goettert, Andrea Tarozzi, Stefan A. Laufer, Pierre Koch
Published 2020-10-01

Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development

by Outi M. H. Salo-Ahen, Ida Alanko, Rajendra Bhadane, Alexandre M. J. J. Bonvin, Rodrigo Vargas Honorato, Shakhawath Hossain, André H. Juffer, Aleksei Kabedev, Maija Lahtela-Kakkonen, Anders Støttrup Larsen, Eveline Lescrinier, Parthiban Marimuthu, Muhammad Usman Mirza, Ghulam Mustafa, Ariane Nunes-Alves, Tatu Pantsar, Atefeh Saadabadi, Kalaimathy Singaravelu, Michiel Vanmeert
Published 2021-12-01