Ute F. Röhrig: search on Z-Library

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1

On-the-Fly QM/MM Docking with Attracting Cavities

Chaskar, Prasad, Zoete, Vincent, Röhrig, Ute F.

Journal:

Journal of Chemical Information and Modeling

Year:

2017

Language:

english

File:

PDF, 1.17 MB

english, 2017

2

Toward On-The-Fly Quantum Mechanical/Molecular Mechanical (QM/MM) Docking: Development and Benchmark of a Scoring Function

Chaskar, Prasad, Zoete, Vincent, Röhrig, Ute F.

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 4.04 MB

english, 2014

3

Tryptophan metabolism as a common therapeutic target in cancer, neurodegeneration and beyond

Platten, Michael, Nollen, Ellen A. A., Röhrig, Ute F., Fallarino, Francesca, Opitz, Christiane A.

Journal:

Nature Reviews Drug Discovery

Year:

2019

Language:

english

File:

PDF, 2.97 MB

english, 2019

4

Stability and Structure of Oligomers of the Alzheimer Peptide Aβ16–22: From the Dimer to the 32-Mer

Röhrig, Ute F., Laio, Alessandro, Tantalo, Nazario, Parrinello, Michele, Petronzio, Roberto

Journal:

Biophysical Journal

Year:

2006

Language:

english

File:

PDF, 1.51 MB

english, 2006

5

Challenges in the Discovery of Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors

Röhrig, Ute F., Majjigapu, Somi Reddy, Vogel, Pierre, Zoete, Vincent, Michielin, Olivier

Journal:

Journal of Medicinal Chemistry

Year:

2015

Language:

english

File:

PDF, 11.49 MB

english, 2015

6

Solvent and Protein Effects on the Structure and Dynamics of the Rhodopsin Chromophore

Ute F. Röhrig, Leonardo Guidoni, Ursula Rothlisberger

Journal:

Year:

2005

Language:

english

File:

PDF, 320 KB

english, 2005

7

The conserved threonine-rich region of the HCF-1 PRO repeat activates promiscuous OGT:UDP-GlcNAc glycosylation and proteolysis activities

Kapuria, Vaibhav, Röhrig, Ute F, Waridel, Patrice, Lammers, Fabienne, Borodkin, Vladimir S., van Aalten, Daan M.F., Zoete, Vincent, Herr, Winship

Journal:

Journal of Biological Chemistry

Year:

2018

Language:

english

File:

PDF, 1.28 MB

english, 2018

8

1,2,3-Triazoles as inhibitors of indoleamine 2,3-dioxygenase 2 (IDO2)

Röhrig, Ute F., Majjigapu, Somi Reddy, Caldelari, Daniela, Dilek, Nahzli, Reichenbach, Patrick, Ascencao, Kelly, Irving, Melita, Coukos, George, Vogel, Pierre, Zoete, Vincent, Michielin, Olivier

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

2016

Language:

english

File:

PDF, 1.40 MB

english, 2016

9

The Binding Mode of N -Hydroxyamidines to Indoleamine 2,3-Dioxygenase 1 (IDO1)

Röhrig, Ute F., Zoete, Vincent, Michielin, Olivier

Journal:

Year:

2017

Language:

english

File:

PDF, 1.28 MB

english, 2017

10

Molecular Mechanism of a Green-Shifted, pH-Dependent Red Fluorescent Protein mKate Variant

Wang, Qi, Byrnes, Laura J., Shui, Bo, Röhrig, Ute F., Singh, Avtar, Chudakov, Dmitriy M., Lukyanov, Sergey, Zipfel, Warren R., Kotlikoff, Michael I., Sondermann, Holger, Gasset, Maria

Journal:

Year:

2011

Language:

english

File:

PDF, 1.56 MB

english, 2011

11

Docking to heme proteins

Ute F. Röhrig, Aurélien Grosdidier, Vincent Zoete, Olivier Michielin

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 780 KB

english, 2009

12

Organic chromophores under tensile stress

Ute F Röhrig, Ulrike Troppmann, Irmgard Frank

Journal:

Chemical Physics

Year:

2003

Language:

english

File:

PDF, 300 KB

english, 2003

13

Hybrid QM/MM Car-Parrinello Simulations of Catalytic and Enzymatic Reactions

Colombo, Maria Carola, Guidoni, Leonardo, Laio, Alessandro, Magistrato, Alessandra, Maurer, Patrick, Piana, Stefano, Röhrig, Ute, Spiegel, Katrin, Sulpizi, Marialore, VandeVondele, Joost, Zumstein, Ma

Journal:

CHIMIA International Journal for Chemistry

Year:

2002

Language:

english

File:

PDF, 280 KB

english, 2002

14

Proteolysis of HCF-1 by Ser/Thr glycosylation-incompetent O -GlcNAc transferase:UDP-GlcNAc complexes

Kapuria, Vaibhav, Röhrig, Ute F., Bhuiyan, Tanja, Borodkin, Vladimir S., van Aalten, Daan M.F., Zoete, Vincent, Herr, Winship

Journal:

Genes & Development

Year:

2016

Language:

english

File:

PDF, 1.14 MB

english, 2016

15

Molecular dynamics in electronically excited states using time-dependent density functional theory

Tavernelli *, Ivano, Röhrig, Ute F., Rothlisberger, Ursula

Journal:

Molecular Physics

Year:

2005

Language:

english

File:

PDF, 1.34 MB

english, 2005

16

Origin of the Spectral Shifts among the Early Intermediates of the Rhodopsin Photocycle

Campomanes, Pablo, Neri, Marilisa, Horta, Bruno A. C., Röhrig, Ute F., Vanni, Stefano, Tavernelli, Ivano, Rothlisberger, Ursula

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 2.84 MB

english, 2014

17

A Molecular Spring for Vision

Röhrig, Ute F., Guidoni, Leonardo, Laio, Alessandro, Frank, Irmgard, Rothlisberger, Ursula

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 119 KB

english, 2004

18

Early Steps of the Intramolecular Signal Transduction in Rhodopsin Explored by Molecular Dynamics Simulations †

Röhrig, Ute F., Guidoni, Leonardo, Rothlisberger, Ursula

Journal:

Year:

2002

Language:

english

File:

PDF, 674 KB

english, 2002

19

QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in Water

Ute F. Röhrig, Irmgard Frank, Jürg Hutter, Alessandro Laio, Joost VandeVondele, Ursula Rothlisberger

Journal:

Year:

2003

Language:

english

File:

PDF, 131 KB

english, 2003

20

Detailed analysis and follow-up studies of a high-throughput screening for indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors

Röhrig, Ute F., Majjigapu, Somi Reddy, Chambon, Marc, Bron, Sylvian, Pilotte, Luc, Colau, Didier, Van den Eynde, Benoît J., Turcatti, Gerardo, Vogel, Pierre, Zoete, Vincent, Michielin, Olivier

Journal:

European Journal of Medicinal Chemistry

Year:

2014

Language:

english

File:

PDF, 2.65 MB

english, 2014

21

Frequent MAGE Mutations in Human Melanoma

Caballero, Otavia L., Zhao, Qi, Rimoldi, Donata, Stevenson, Brian J., Svobodová, Suzanne, Devalle, Sylvie, Röhrig, Ute F., Pagotto, Anna, Michielin, Olivier, Speiser, Daniel, Wolchok, Jedd D., Liu, Ca

Journal:

Year:

2010

Language:

english

File:

PDF, 241 KB

english, 2010

22

[Topics in Medicinal Chemistry] || Inhibitors of the Kynurenine Pathway

Röhrig, Ute F.

Year:

2017

Language:

english

File:

PDF, 880 KB

english, 2017

23

Single amino acid charge switch defines clinically distinct proline-serine-threonine phosphatase-interacting protein 1 (PSTPIP1)–associated inflammatory diseases

Holzinger, Dirk, Fassl, Selina Kathleen, de Jager, Wilco, Lohse, Peter, Röhrig, Ute F., Gattorno, Marco, Omenetti, Alessia, Chiesa, Sabrina, Schena, Francesca, Austermann, Judith, Vogl, Thomas, Kuhns,

Journal:

Journal of Allergy and Clinical Immunology

Year:

2015

Language:

english

File:

PDF, 1.92 MB

english, 2015

24

Cover Picture: QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in Water (ChemPhysChem 11/2003)

Ute F. Röhrig, Irmgard Frank, Jürg Hutter, Alessandro Laio, Joost VandeVondele, Ursula Rothlisberger

Journal:

Year:

2003

Language:

english

File:

PDF, 23 KB

english, 2003

25

Tryptophan metabolism as a common therapeutic target in cancer, neurodegeneration and beyond

Platten, Michael, Nollen, Ellen A. A., Röhrig, Ute F., Fallarino, Francesca, Opitz, Christiane A.

Journal:

Nature Reviews Drug Discovery

Year:

2019

File:

PDF, 2.97 MB

2019

26

Inhibition Mechanisms of Indoleamine 2,3-Dioxygenase 1 (IDO1)

Röhrig, Ute Friederike, Reynaud, Aline, Majjigapu, Somi Reddy, Vogel, Pierre, Pojer, Florence, Zoete, Vincent

Journal:

Journal of Medicinal Chemistry

Year:

2019

Language:

english

File:

PDF, 2.19 MB

english, 2019

27

NMR Chemical Shifts of the Rhodopsin Chromophore in the Dark State and in Bathorhodopsin: A Hybrid QM/MM Molecular Dynamics Study

Röhrig, Ute F., Sebastiani, Daniel

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 405 KB

english, 2008

28

Quantum Mechanical/Molecular Mechanical (QM/MM) Car-Parrinello Simulations in Excited States

Moret, Marc-Etienne, Tapavicza, Enrico, Guidoni, Leonardo, Röhrig, Ute F., Sulpizi, Marialore, Tavernelli, Ivano, Rothlisberger, Ursula

Journal:

CHIMIA International Journal for Chemistry

Year:

2005

Language:

english

File:

PDF, 2.18 MB

english, 2005

29

Hybrid QM/MM Car—Parrinello Simulations of Catalytic and Enzymatic Reactions

Maria Carola Colombo, Leonardo Guidoni, Alessandro Laio, Alessandra Magistrato, Patrick Maurer, Stefano Piana, Ute Rohrig, Katrin Spiegel, Marialore Sulpizi, Joost VandeVondele, et al. et al.

Journal:

Year:

2002

File:

PDF, 25 KB

2002

30

Rational Design of 4-Aryl-1,2,3-Triazoles for Indoleamine 2,3-Dioxygenase 1 Inhibition

Röhrig, Ute F., Majjigapu, Somi Reddy, Grosdidier, Aurélien, Bron, Sylvian, Stroobant, Vincent, Pilotte, Luc, Colau, Didier, Vogel, Pierre, Van den Eynde, Benoît J., Zoete, Vincent, Michielin, Olivier

Journal:

Journal of Medicinal Chemistry

Year:

2012

Language:

english

File:

PDF, 3.82 MB

english, 2012

31

Attracting cavities for docking. Replacing the rough energy landscape of the protein by a smooth attracting landscape

Zoete, Vincent, Schuepbach, Thierry, Bovigny, Christophe, Chaskar, Prasad, Daina, Antoine, Röhrig, Ute F., Michielin, Olivier

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 966 KB

english, 2016

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