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New QM/MM implementation of the DFTB3 method in the gromacs package

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DOI
10.1002/jcc.24029
Kubar, Tomás; Welke, Kai; Groenhof, Gerrit
Journal of Computational Chemistry2015Publicationer information ikon

Room temperature crystal structure of the fast switching M159T mutant of the fluorescent protein dronpa

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DOI
10.1002/prot.24742
Kaucikas, Marius; Fitzpatrick, Ann; Bryan, Elana; Struve, Abelone; Henning, Robert; Kosheleva, Irina...
Proteins: Structure, Function, and Bioinformatics2015Publicationer information ikon

Explicit proton transfer in classical molecular dynamics simulations

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DOI
10.1002/jcc.23536
Wolf, Maarten G.; Groenhof, Gerrit
Journal of Computational Chemistry2014Publicationer information ikon

Molecular mechanism of T-cell protein tyrosine phosphatase (TCPTP) activation by mitoxantrone.

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DOI
10.1016/j.bbapap.2013.07.001
Ylilauri Mikko; Mattila Elina; Nurminen Elisa M; Käpylä Jarmo; Niinivehmas Sanna P; Määttä Juha A;...
Biochimica et biophysica acta: international journal of biochemistry and biophysics2013Publicationer information ikon

Structural Mechanism of N-Methyl-D-Aspartate Receptor Type 1 Partial Agonism

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10.1371/journal.pone.0047604
Ylilauri, Mikko; Pentikäinen, Olli
PLoS One2012Publicationer information ikon

Full and Partial Agonism of Ionotropic Glutamate Receptors Indicated by Molecular Dynamics Simulations

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DOI
10.1021/ci2000055
Postila, Pekka; Ylilauri, Mikko; Pentikäinen, Olli
Journal of Chemical Information and Modeling2011Publicationer information ikon

Tuning the Coherent Propagation of Organic Exciton‐Polaritons through the Cavity Q‐factor

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DOI
10.1002/advs.202302650
Tichauer, Ruth H.; Sokolovskii, Ilia; Groenhof, Gerrit
Advanced Science2023Publicationer information ikon

Ab initio molecular dynamics studies of Au38(SR)24 isomers under heating

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DOI
10.1140/epjd/e2019-90441-5
Juarez Mosqueda, Rosalba; Malola, Sami; Häkkinen, Hannu
European Physical Journal D2019Publicationer information ikon

Ab initio molecular dynamics study of overtone excitations in formic acid and its water complex

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10.1007/s00214-018-2280-6
Järvinen, Teemu; Lundell, Jan; Dopieralski, Przemysław
Theoretical Chemistry Accounts2018Publicationer information ikon

Multiscale Molecular Dynamics Simulations of Polaritonic Chemistry

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10.1021/acs.jctc.7b00388
Luk, Hoi Ling; Feist, Johannes; Toppari, Jussi; Groenhof, Gerrit
Journal of Chemical Theory and Computation2017

New QM/MM implementation of the DFTB3 method in the gromacs package

Referentgranskad
DOI
10.1002/jcc.24029
2015

Room temperature crystal structure of the fast switching M159T mutant of the fluorescent protein dronpa

Referentgranskad
DOI
10.1002/prot.24742
2015

Explicit proton transfer in classical molecular dynamics simulations

Referentgranskad
Öppen tillgång
DOI
10.1002/jcc.23536
2014

Molecular mechanism of T-cell protein tyrosine phosphatase (TCPTP) activation by mitoxantrone.

Referentgranskad
DOI
10.1016/j.bbapap.2013.07.001
2013

Structural Mechanism of N-Methyl-D-Aspartate Receptor Type 1 Partial Agonism

Referentgranskad
Öppen tillgång
DOI
10.1371/journal.pone.0047604
2012

Full and Partial Agonism of Ionotropic Glutamate Receptors Indicated by Molecular Dynamics Simulations

Referentgranskad
DOI
10.1021/ci2000055
2011

Tuning the Coherent Propagation of Organic Exciton‐Polaritons through the Cavity Q‐factor

Referentgranskad
Öppen tillgång
DOI
10.1002/advs.202302650
2023

Ab initio molecular dynamics studies of Au38(SR)24 isomers under heating

Referentgranskad
Öppen tillgång
DOI
10.1140/epjd/e2019-90441-5
2019

Ab initio molecular dynamics study of overtone excitations in formic acid and its water complex

Referentgranskad
Öppen tillgång
DOI
10.1007/s00214-018-2280-6
2018

Multiscale Molecular Dynamics Simulations of Polaritonic Chemistry

Referentgranskad
Öppen tillgång
DOI
10.1021/acs.jctc.7b00388
2017