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1

Ligand docking and binding site analysis with PyMOL and Autodock/Vina

Daniel Seeliger, Bert L. de Groot

Journal:

Journal of Computer-Aided Molecular Design

Year:

2010

Language:

english

File:

PDF, 676 KB

english, 2010

2

Common socio-economic cycle periods

Bert de Groot, Philip Hans Franses

Journal:

Technological Forecasting and Social Change

Year:

2012

Language:

english

File:

PDF, 231 KB

english, 2012

3

Persistent Leukocyturia and Loss of Renal Function in a Prospectively Monitored Cohort of HIV-Infected Patients Treated with Indinavir

Dieleman, Jeanne P., van Rossum, Annemarie M. C., Stricker, Bruno C. H., Sturkenboom, Miriam C. J. M., de Groot, Ronald, Telgt, Denise, Blok, Willem L., Burger, David M., Blijenberg, Bert G., Zietse,

Journal:

JAIDS Journal of Acquired Immune Deficiency Syndromes

Year:

2003

Language:

english

File:

PDF, 473 KB

english, 2003

4

CHARMM36m: an improved force field for folded and intrinsically disordered proteins

Huang, Jing, Rauscher, Sarah, Nawrocki, Grzegorz, Ran, Ting, Feig, Michael, de Groot, Bert L, Grubmüller, Helmut, MacKerell, Alexander D

Journal:

Year:

2016

Language:

english

File:

PDF, 450 KB

english, 2016

5

Specific characteristics of speed skating

DE BOER, RUUD W., ETTEMA, GERTJAN J. C., FAESSEN, BERT G. M., KREKELS, HAN, HOLLANDER, A. PETER, GROOT, GERT DE, VAN INGEN SCHENAU, GERRIT JAN

Journal:

Medicine & Science in Sports & Exercise

Year:

1987

File:

PDF, 695 KB

1987

6

Direct knock-on of desolvated ions governs strict ion selectivity in K+ channels

Kopec, Wojciech, Köpfer, David A., Vickery, Owen N., Bondarenko, Anna S., Jansen, Thomas L. C., de Groot, Bert L., Zachariae, Ulrich

Journal:

Nature Chemistry

Year:

2018

Language:

english

File:

PDF, 3.60 MB

english, 2018

7

Cover Picture: Nanoscale Chemical Imaging of the Reduction Behavior of a Single Catalyst Particle (Angew. Chem. Int. Ed. 20/2009)

Emiel de Smit, Ingmar Swart, J. Fredrik Creemer, Chithra Karunakaran, Drew Bertwistle, Henny W. Zandbergen, Frank M. F. de Groot, Bert M. Weckhuysen

Journal:

Angewandte Chemie International Edition

Year:

2009

Language:

english

File:

PDF, 1.04 MB

english, 2009

8

Quantitative ultrasound of the tongue and submental muscles in children and young adults

Lenie Van Den Engel-Hoek, Nens Van Alfen, Bert J.M. De Swart, Imelda J.M. De Groot, Sigrid Pillen

Journal:

Year:

2012

Language:

english

File:

PDF, 328 KB

english, 2012

9

Stability through cycles

Bert de Groot, Philip Hans Franses

Journal:

Technological Forecasting and Social Change

Year:

2008

Language:

english

File:

PDF, 454 KB

english, 2008

10

Cycles in basic innovations

Bert de Groot, Philip Hans Franses

Journal:

Technological Forecasting and Social Change

Year:

2009

Language:

english

File:

PDF, 290 KB

english, 2009

11

X-ray nanoscopy of cobalt Fischer–Tropsch catalysts at work

Cats, Korneel H., Gonzalez-Jimenez, Ines D., Liu, Yijin, Nelson, Johanna, van Campen, Douglas, Meirer, Florian, van der Eerden, Ad M. J., de Groot, Frank M. F., Andrews, Joy C., Weckhuysen, Bert M.

Journal:

Chemical Communications

Year:

2013

Language:

english

File:

PDF, 1.66 MB

english, 2013

12

Mechanisms of Anion Conduction by Coupled Glutamate Transporters

Machtens, Jan-Philipp, Kortzak, Daniel, Lansche, Christine, Leinenweber, Ariane, Kilian, Petra, Begemann, Birgit, Zachariae, Ulrich, Ewers, David, de Groot, Bert L., Briones, Rodolfo, Fahlke, Christop

Journal:

Year:

2015

Language:

english

File:

PDF, 5.42 MB

english, 2015

13

Locating the Route of Entry and Binding Sites of Benzocaine and Phenytoin in a Bacterial Voltage Gated Sodium Channel

Martin, Lewis J., Corry, Ben, de Groot, Bert L.

Journal:

PLoS Computational Biology

Year:

2014

Language:

english

File:

PDF, 3.37 MB

english, 2014

14

A Non-canonical Voltage-Sensing Mechanism Controls Gating in K2P K+ Channels

Schewe, Marcus, Nematian-Ardestani, Ehsan, Sun, Han, Musinszki, Marianne, Cordeiro, Sönke, Bucci, Giovanna, de Groot, Bert L., Tucker, Stephen J., Rapedius, Markus, Baukrowitz, Thomas

Journal:

Year:

2016

Language:

english

File:

PDF, 4.62 MB

english, 2016

15

Assessment of porous media instead of slatted floor for modelling the airflow and ammonia emission in the pit headspace

Yin, Shuo, Ooster, Bert van’t, Ogink, Nico W.M., Groot Koerkamp, Peter W.G.

Journal:

Computers and Electronics in Agriculture

Year:

2016

Language:

english

File:

PDF, 4.50 MB

english, 2016

16

Best bang for your buck: GPU nodes for GROMACS biomolecular simulations

Kutzner, Carsten, Páll, Szilárd, Fechner, Martin, Esztermann, Ansgar, de Groot, Bert L., Grubmüller, Helmut

Journal:

Journal of Computational Chemistry

Year:

2015

Language:

english

File:

PDF, 1.35 MB

english, 2015

17

A single NaK channel conformation is not enough for non-selective ion conduction

Shi, Chaowei, He, Yao, Hendriks, Kitty, de Groot, Bert L., Cai, Xiaoying, Tian, Changlin, Lange, Adam, Sun, Han

Journal:

Nature Communications

Year:

2018

Language:

english

File:

PDF, 1.50 MB

english, 2018

18

Evolution of chemokine receptors is driven by mutations in the sodium binding site

Taddese, Bruck, Deniaud, Madeline, Garnier, Antoine, Tiss, Asma, Guissouma, Hajer, Abdi, Hervé, Henrion, Daniel, Chabbert, Marie, de Groot, Bert L.

Journal:

PLoS Computational Biology

Year:

2018

Language:

english

File:

PDF, 27.34 MB

english, 2018

19

Glypican 3 Overexpression across a Broad Spectrum of Tumor Types Discovered with Functional Genomic mRNA Profiling of a Large Cancer Database

Moek, Kirsten L., Fehrmann, Rudolf S.N., van der Vegt, Bert, de Vries, Elisabeth G.E., de Groot, Derk Jan A.

Journal:

The American Journal of Pathology

Year:

2018

Language:

english

File:

PDF, 2.09 MB

english, 2018

20

More bang for your buck: Improved use of GPU nodes for GROMACS 2018

Kutzner, Carsten, Páll, Szilárd, Fechner, Martin, Esztermann, Ansgar, de Groot, Bert L., Grubmüller, Helmut

Journal:

Journal of Computational Chemistry

Year:

2019

Language:

english

File:

PDF, 2.34 MB

english, 2019

21

Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset

Elisée, Eddy, Gapsys, Vytautas, Mele, Nawel, Chaput, Ludovic, Selwa, Edithe, de Groot, Bert L., Iorga, Bogdan I.

Journal:

Journal of Computer-Aided Molecular Design

Year:

2019

Language:

english

File:

PDF, 1.87 MB

english, 2019

22

Malformations in offspring of diabetic rats: Morphometric analysis of neural crest-derived organs and effects of maternal vitamin E treatment

Sim�n, C. Martin, Gittenberger-De Groot, Adriana C., Wisse, Bert, Eriksson, Ulf J.

Journal:

Year:

2000

Language:

english

File:

PDF, 816 KB

english, 2000

23

Molecular Dynamics Simulations of Protein G Challenge NMR-Derived Correlated Backbone Motions

Oliver F. Lange, Helmut Grubmüller, Bert L. de Groot

Journal:

Angewandte Chemie

Year:

2005

Language:

english

File:

PDF, 867 KB

english, 2005

24

Steuerung der Bindungsstärke von CO auf Cobaltclustern durch Coadsorption von H2

Ingmar Swart, André Fielicke, David M. Rayner, Gerard Meijer, Bert M. Weckhuysen, Frank M. F. de Groot

Journal:

Angewandte Chemie

Year:

2007

Language:

german

File:

PDF, 111 KB

german, 2007

25

In Situ Synchrotron-Based IR Microspectroscopy To Study Catalytic Reactions in Zeolite Crystals

Eli Stavitski, Marianne H. F. Kox, Ingmar Swart, Frank M. F. de Groot, Bert M. Weckhuysen

Journal:

Angewandte Chemie

Year:

2008

Language:

english

File:

PDF, 490 KB

english, 2008

26

Nanoscale Chemical Imaging of the Reduction Behavior of a Single Catalyst Particle

Emiel de Smit, Ingmar Swart, J. Fredrik Creemer, Chithra Karunakaran, Drew Bertwistle, Henny W. Zandbergen, Frank M. F. de Groot, Bert M. Weckhuysen

Journal:

Angewandte Chemie

Year:

2009

Language:

english

File:

PDF, 712 KB

english, 2009

27

Titelbild: In Situ Synchrotron-Based IR Microspectroscopy To Study Catalytic Reactions in Zeolite Crystals (Angew. Chem. 19/2008)

Eli Stavitski, Marianne H. F. Kox, Ingmar Swart, Frank M. F. de Groot, Bert M. Weckhuysen

Journal:

Angewandte Chemie

Year:

2008

Language:

german

File:

PDF, 1.11 MB

german, 2008

28

Der thermodynamische Einfluss eingeschlossener Wassermoleküle auf eine Protein-Ligand-Wechselwirkung

Christian M. Stegmann, Daniel Seeliger, George M. Sheldrick, Bert L. de Groot, Markus C. Wahl

Journal:

Angewandte Chemie

Year:

2009

Language:

german

File:

PDF, 502 KB

german, 2009

29

Titelbild: Nanoscale Chemical Imaging of the Reduction Behavior of a Single Catalyst Particle (Angew. Chem. 20/2009)

Emiel de Smit, Ingmar Swart, J. Fredrik Creemer, Chithra Karunakaran, Drew Bertwistle, Henny W. Zandbergen, Frank M. F. de Groot, Bert M. Weckhuysen

Journal:

Angewandte Chemie

Year:

2009

Language:

german

File:

PDF, 1.02 MB

german, 2009

30

On the Surface Chemistry of Iron Oxides in Reactive Gas Atmospheres

Emiel de Smit, Matti M. van Schooneveld, Dr. Fabrizio Cinquini, Dr. Hendrik Bluhm, Prof. Dr. Phillippe Sautet, Prof. Dr. Frank M. F. de Groot, Prof. Dr. Bert M. Weckhuysen

Journal:

Angewandte Chemie

Year:

2011

Language:

english

File:

PDF, 706 KB

english, 2011

31

Kinetics of Conformational Sampling in Ubiquitin

David Ban, Michael Funk, Rudolf Gulich, Dalia Egger, Dr. T. Michael Sabo, Korvin F. A. Walter, R. Bryn Fenwick, Karin Giller, Dr. Fabio Pichierri, Dr. Bert L. de Groot, Oliver F. Lange, Prof. Dr. Helm

Journal:

Angewandte Chemie

Year:

2011

Language:

english

File:

PDF, 677 KB

english, 2011

32

Molecular Dynamics Simulations of Protein G Challenge NMR-Derived Correlated Backbone Motions

Oliver F. Lange, Helmut Grubmüller, Bert L. de Groot

Journal:

Angewandte Chemie International Edition

Year:

2005

Language:

english

File:

PDF, 868 KB

english, 2005

33

Controlling the Bonding of CO on Cobalt Clusters by Coadsorption of H2

Ingmar Swart, André Fielicke, David M. Rayner, Gerard Meijer, Bert M. Weckhuysen, Frank M. F. de Groot

Journal:

Angewandte Chemie International Edition

Year:

2007

Language:

english

File:

PDF, 111 KB

english, 2007

34

In Situ Synchrotron-Based IR Microspectroscopy To Study Catalytic Reactions in Zeolite Crystals

Eli Stavitski, Marianne H. F. Kox, Ingmar Swart, Frank M. F. de Groot, Bert M. Weckhuysen

Journal:

Angewandte Chemie International Edition

Year:

2008

Language:

english

File:

PDF, 490 KB

english, 2008

35

Nanoscale Chemical Imaging of the Reduction Behavior of a Single Catalyst Particle

Emiel de Smit, Ingmar Swart, J. Fredrik Creemer, Chithra Karunakaran, Drew Bertwistle, Henny W. Zandbergen, Frank M. F. de Groot, Bert M. Weckhuysen

Journal:

Angewandte Chemie International Edition

Year:

2009

Language:

english

File:

PDF, 712 KB

english, 2009

36

Cover Picture: In Situ Synchrotron-Based IR Microspectroscopy To Study Catalytic Reactions in Zeolite Crystals (Angew. Chem. Int. Ed. 19/2008)

Eli Stavitski, Marianne H. F. Kox, Ingmar Swart, Frank M. F. de Groot, Bert M. Weckhuysen

Journal:

Angewandte Chemie International Edition

Year:

2008

Language:

english

File:

PDF, 1.14 MB

english, 2008

37

The Thermodynamic Influence of Trapped Water Molecules on a Protein–Ligand Interaction

Christian M. Stegmann, Daniel Seeliger, George M. Sheldrick, Bert L. de Groot, Markus C. Wahl

Journal:

Angewandte Chemie International Edition

Year:

2009

Language:

english

File:

PDF, 489 KB

english, 2009

38

On the Surface Chemistry of Iron Oxides in Reactive Gas Atmospheres

Emiel de Smit, Matti M. van Schooneveld, Dr. Fabrizio Cinquini, Dr. Hendrik Bluhm, Prof. Dr. Phillippe Sautet, Prof. Dr. Frank M. F. de Groot, Prof. Dr. Bert M. Weckhuysen

Journal:

Angewandte Chemie International Edition

Year:

2011

Language:

english

File:

PDF, 694 KB

english, 2011

39

Kinetics of Conformational Sampling in Ubiquitin

David Ban, Michael Funk, Rudolf Gulich, Dalia Egger, Dr. T. Michael Sabo, Korvin F. A. Walter, R. Bryn Fenwick, Karin Giller, Dr. Fabio Pichierri, Dr. Bert L. de Groot, Oliver F. Lange, Prof. Dr. Helm

Journal:

Angewandte Chemie International Edition

Year:

2011

Language:

english

File:

PDF, 660 KB

english, 2011

40

Controlled Assembly of a Heterogeneous Single-Site Ethylene Trimerization Catalyst as Probed by X-ray Absorption Spectroscopy

Cristina N. Nenu, Joost N. J. van Lingen, Frank M. F. de Groot, Diek C. Koningsberger, Bert M. Weckhuysen

Journal:

Chemistry - A European Journal

Year:

2006

Language:

english

File:

PDF, 436 KB

english, 2006

41

In situ X-Ray Absorption of Co/Mn/TiO2 Catalysts for Fischer—Tropsch Synthesis.

Fernando Morales, Frank M. F. de Groot, Pieter Glatzel, Evgueni Kleimenov, Hendrik Bluhm, Michael Haevecker, Axel Knop-Gericke, Bert M. Weckhuysen

Journal:

Year:

2004

File:

PDF, 8 KB

2004

42

ChemInform Abstract: In-situ Scanning Transmission X-Ray Microscopy of Catalytic Solids and Related Nanomaterials

Frank M. F. de Groot, Emiel de Smit, Matti M. van Schooneveld, Luis R. Aramburo, Bert M. Weckhuysen

Journal:

Year:

2011

File:

PDF, 20 KB

2011

43

Toward a Consensus Model of the hERG Potassium Channel

Anna Stary, Sören J. Wacker, Lars Boukharta, Ulrich Zachariae, Yasmin Karimi-Nejad, Johan Åqvist, Gert Vriend, Bert L. de Groot

Journal:

Year:

2010

Language:

english

File:

PDF, 1.88 MB

english, 2010

44

In-situ Scanning Transmission X-Ray Microscopy of Catalytic Solids and Related Nanomaterials

Frank M. F. de Groot, Emiel de Smit, Matti M. van Schooneveld, Luis R. Aramburo, Bert M. Weckhuysen

Journal:

Year:

2010

Language:

english

File:

PDF, 939 KB

english, 2010

45

A Decade of Debate: Significance of CO2 Permeation through Membrane Channels still Controversial

Prof. Bert L. de Groot, Dr. Jochen S. Hub

Journal:

Year:

2011

Language:

english

File:

PDF, 131 KB

english, 2011

46

Speeding up parallel GROMACS on high-latency networks

Carsten Kutzner, David Van Der Spoel, Martin Fechner, Erik Lindahl, Udo W. Schmitt, Bert L. De Groot, Helmut Grubmüller

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 728 KB

english, 2007

47

tCONCOORD-GUI: Visually supported conformational sampling of bioactive molecules

Daniel Seeliger, Bert L. De Groot

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 607 KB

english, 2009

48

Changes of myocardial high-energy phosphates with the cardiac cycle during acute or chronic myocardial stress

Barbara Illing, Michael Horn, Bert Urban, Hinrik Strömer, Klaus Schnackerz, Mark de Groot, Axel Haase, Drs. Kai Hu, Georg Ertl, Stefan Neubauer

Journal:

Magnetic Resonance in Medicine

Year:

1998

Language:

english

File:

PDF, 675 KB

english, 1998

49

Ceftazidime pharmacokinetics in preterm infants: Effects of renal function and gestational age*

van den Anker, John N., Schoemaker, Rik C., Hop, Wim C. J., van der Heijden, Bert J., Weber, Allan, Sauer, Pieter J. J., Neijens, Herman J., de Groot, Ronald

Journal:

Clinical Pharmacology & Therapeutics

Year:

1995

Language:

english

File:

PDF, 978 KB

english, 1995

50

Search for a therapy against soman-intoxication

Otto L. Wolthuis, Herman P.M. van Helden, Bert P.C. Melchers, Ruud W. Busker, Didima M.G. de Groot

Journal:

Neuroscience & Biobehavioral Reviews

Year:

1994

Language:

english

File:

PDF, 1.66 MB

english, 1994