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1

Prediction of the three-dimensional structure of human interleukin-7 by homology modeling

Kroemer, Romano T., Doughty, Stephen W., Robinson, Alan J., Richards, W. Graham

Journal:

Protein Engineering Design and Selection

Année:

1996

Langue:

english

Fichier:

PDF, 3.03 MB

english, 1996

2

Structure-Based Drug Design: Docking and Scoring

Romano T. Kroemer, Bentham Science Publisher

Journal:

Current Protein & Peptide Science

Année:

2007

Langue:

english

Fichier:

PDF, 299 KB

english, 2007

3

Alignment of molecules by the Monte Carlo optimization of molecular similarity indices

Parretti, Martin F., Kroemer, Romano T., Rothman, Jeffrey H., Richards, W. Graham

Journal:

Journal of Computational Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 261 KB

english, 1997

4

Zur überraschenden kinetischen Stabilität von Kohlensäure (H2CO3)

Thomas Loerting, Christofer Tautermann, Romano T. Kroemer, Ingrid Kohl, Andreas Hallbrucker, Erwin Mayer, Klaus R. Liedl

Journal:

Angewandte Chemie

Année:

2000

Langue:

german

Fichier:

PDF, 147 KB

german, 2000

5

On the Surprising Kinetic Stability of Carbonic Acid (H2CO3)

Thomas Loerting, Christofer Tautermann, Romano T. Kroemer, Ingrid Kohl, Andreas Hallbrucker, Erwin Mayer, Klaus R. Liedl

Journal:

Angewandte Chemie International Edition

Année:

2000

Langue:

english

Fichier:

PDF, 147 KB

english, 2000

6

Assessment of Docking Poses: Interactions-Based Accuracy Classification (IBAC) versus Crystal Structure Deviations.

Romano T. Kroemer, Anna Vulpetti, Joseph J. McDonald, Douglas C. Rohrer, Jean-Yves Trosset, Fabrizio Giordanetto, Simona Cotesta, Colin McMartin, Mats Kihlen, Pieter F. W. Stouten

Journal:

Année:

2004

Fichier:

PDF, 82 KB

2004

7

Novel Scoring Functions Comprising QXP, SASA, and Protein Side-Chain Entropy Terms.

Fabrizio Giordanetto, Simona Cotesta, Cornel Catana, Jean-Yves Trosset, Anna Vulpetti, Pieter F. W. Stouten, Romano T. Kroemer

Journal:

Année:

2004

Fichier:

PDF, 82 KB

2004

8

ChemInform Abstract: Probing the Glycosidic Linkage: Secondary Structures in the Gas Phase

John P. Simons, E. Cristina Stanca-Kaposta, Emilio J. Cocinero, B. Liu, Benjamin G. Davis, David P. Gamblin, Romano T. Kroemer

Journal:

Année:

2009

Fichier:

PDF, 15 KB

2009

9

Inhibitors of vitamin D hydroxylases: Structure–activity relationships

Inge Schuster, Helmut Egger, Peter Nussbaumer, Romano T. Kroemer

Journal:

Journal of Cellular Biochemistry

Année:

2003

Langue:

english

Fichier:

PDF, 309 KB

english, 2003

10

Migratory aptitude of hydrogen and stabilization of the transition-state by the non-migrating substituent in 1,2-migrations to electron deficient nitrogen

Romano T. Kroemer, Hubert Gstach, Klaus R. Liedl, Bernd M. Rode

Journal:

Chemical Physics Letters

Année:

1994

Langue:

english

Fichier:

PDF, 579 KB

english, 1994

11

Hydrogen transitions between (HF)n Cnh structures (n=2−5) via Dnh transition states as models for hydrogen tunneling in hydrogen fluoride clusters

Klaus R. Liedl, Romano T. Kroemer, Bernd M. Rode

Journal:

Chemical Physics Letters

Année:

1995

Langue:

english

Fichier:

PDF, 497 KB

english, 1995

12

Salt induced peptide formation: on the selectivity of the copper induced peptide formation under possible prebiotic conditions

Michael G. Schwendinger, Roma Tattler, Somporn Saetia, Klaus R. Liedl, Romano T. Kroemer, Bernd M. Rode

Journal:

Inorganica Chimica Acta

Année:

1995

Langue:

english

Fichier:

PDF, 858 KB

english, 1995

13

A structural model of the human thrombopoietin receptor complex

Charlotte M. Deane, Romano T. Kroemer, W. Graham Richards

Journal:

Journal of Molecular Graphics and Modelling

Année:

1997

Langue:

english

Fichier:

PDF, 9.42 MB

english, 1997

14

Virtual screening to enrich a compound collection with CDK2 inhibitors using docking, scoring, and composite scoring models

Simona Cotesta, Fabrizio Giordanetto, Jean-Yves Trosset, Patrizia Crivori, Romano T. Kroemer, Pieter F.W. Stouten, Anna Vulpetti

Journal:

Proteins: Structure, Function, and Bioinformatics

Année:

2005

Langue:

english

Fichier:

PDF, 901 KB

english, 2005

15

A new procedure for improving the predictiveness of CoMFA models and its application to a set of dihydrofolate reductase inhibitors

Romano T. Kroemer, Peter Hecht

Journal:

Journal of Computer-Aided Molecular Design

Année:

1995

Langue:

english

Fichier:

PDF, 889 KB

english, 1995

16

Replacement of steric 6–12 potential-derived interaction energies by atom-based indicator variables in CoMFA leads to models of higher consistency

Romano T. Kroemer, Peter Hecht

Journal:

Journal of Computer-Aided Molecular Design

Année:

1995

Langue:

english

Fichier:

PDF, 705 KB

english, 1995

17

A Concerted Molecular Design Method by Temperature-Guided Monte Carlo Search / Potential Applications forab initioLigand Design

Jeffrey H. Rothman, Romano T. Kroemer

Journal:

Journal of Molecular Modeling

Année:

1997

Langue:

english

Fichier:

PDF, 614 KB

english, 1997

18

Fatal liaisons of p53 with Bax and Bak

Perfettini, Jean-Luc, Kroemer, Romano T., Kroemer, Guido

Journal:

Nature Cell Biology

Année:

2004

Langue:

english

Fichier:

PDF, 256 KB

english, 2004

19

AIF and cyclophilin A cooperate in apoptosis-associated chromatinolysis

Candé, Céline, Vahsen, Nicola, Kouranti, Ilektra, Schmitt, Elise, Daugas, Eric, Spahr, Chris, Luban, Jeremy, Kroemer, Romano T, Giordanetto, Fabrizio, Garrido, Carmen

Journal:

Année:

2004

Langue:

english

Fichier:

PDF, 341 KB

english, 2004

20

Improving the predictive quality of CoMFA models

Romano T. Kroemer, Peter Hecht, Stefan Guessregen, Klaus R. Liedl

Journal:

Perspectives in Drug Discovery and Design

Année:

1998

Langue:

english

Fichier:

PDF, 124 KB

english, 1998

21

Conformational landscapes in flexible organic molecules: 3-phenylpropanol

M. F. Elks, John, T. Kroemer, Romano, McCombie, June, G. Robertson, Evan, P. Simons, John, Walker, Melinda

Journal:

Année:

1998

Langue:

english

Fichier:

PDF, 241 KB

english, 1998

22

Conformational Preferences of Neurotransmitters: Norephedrine and the Adrenaline Analogue, 2-Methylamino-1-phenylethanol

Butz, Patrick, Kroemer, Romano T., Macleod, Neil A., Robertson, Evan G., Simons, John P.

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 178 KB

english, 2001

23

Probing the Glycosidic Linkage: UV and IR Ion-Dip Spectroscopy of a Lactoside

Jockusch, Rebecca A., Kroemer, Romano T., Talbot, Francis O., Snoek, Lavina C., Çarçabal, Pierre, Simons, John P., Havenith, Martina, Bakker, Joost M., Compagnon, Isabelle, Meijer, Gerard, von Helden,

Journal:

Journal of the American Chemical Society

Année:

2004

Langue:

english

Fichier:

PDF, 271 KB

english, 2004

24

1,2-Shift of Carbon to Electron-Deficient Nitrogen Is Not a Nucleophilic Rearrangement. Ab Initio Study on a 1,2-Rearrangement in 1,2,4-Triazolium Salts

Kroemer, Romano T., Gstach, Hubert, Liedl, Klaus R., Rode, Bernd M.

Journal:

Journal of the American Chemical Society

Année:

1994

Langue:

english

Fichier:

PDF, 2.24 MB

english, 1994

25

The structure, modelling and dynamics of 2,7-diisopropoxy-1,8-diarylnaphthalenes

Thirsk, Carl, Hawkes, Geoffrey E., Kroemer, Romano T., Liedl, Klaus R., Loerting, Thomas, Nasser, Rima, Pritchard, Robin G., Steele, Melanie, Warren, John E., Whiting*, Andrew

Journal:

Journal of the Chemical Society Perkin Transactions 2

Année:

2002

Langue:

english

Fichier:

PDF, 583 KB

english, 2002

26

A spectroscopic and computational exploration of tryptophan–water cluster structures in the gas phase

Snoek, Lavina C., Kroemer, Romano T., Simons, John P.

Journal:

Physical Chemistry Chemical Physics

Année:

2002

Langue:

english

Fichier:

PDF, 713 KB

english, 2002

27

Highly Accurate Estimates of Hydrogen-Bond Energies Relying on Basis Set Convergence Patterns

Liedl, Klaus R., Kroemer, Romano T.

Journal:

Journal of Physical Chemistry A

Année:

1998

Langue:

english

Fichier:

PDF, 126 KB

english, 1998

28

Sugars in the gas phase. Spectroscopy, conformation, hydration, co-operativity and selectivity

Simons, John P., Jockusch, Rebecca A., ÇarÇabal, Pierre, Hünig, Isabel, Kroemer, Romano T., Macleod, Neil A., Snoek, Lavina C.

Journal:

International Reviews in Physical Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 1.96 MB

english, 2005

29

Quantitative Analysis of the Structural Requirements for Blockade of the N -Methyl- d -aspartate Receptor at the Phencyclidine Binding Site

Kroemer, Romano T., Koutsilieri, Eleni, Hecht, Peter, Liedl, Klaus R., Riederer, Peter, Kornhuber, Johannes

Journal:

Journal of Medicinal Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 121 KB

english, 1998

30

Engineering Protein Therapeutics: Predictive Performances of a Structure-Based Virtual Affinity Maturation Protocol

Oberlin, Michael, Kroemer, Romano, Mikol, Vincent, Minoux, Hervé, Tastan, Erdogan, Baurin, Nicolas

Journal:

Journal of Chemical Information and Modeling

Année:

2012

Langue:

english

Fichier:

PDF, 2.06 MB

english, 2012

31

Conformational Choice, Hydrogen Bonding, and Rotation of the S 1 ← S 0 Electronic Transition Moment in 2-Phenylethyl Alcohol, 2-Phenylethylamine, and Their Water Clusters

Dickinson, John A., Hockridge, Matthew R., Kroemer, Romano T., Robertson, Evan G., Simons, John P., McCombie, June, Walker, Melinda

Journal:

Journal of the American Chemical Society

Année:

1998

Langue:

english

Fichier:

PDF, 238 KB

english, 1998

32

Conformational Preferences of Neurotransmitters: Ephedrine and Its Diastereoisomer, Pseudoephedrine

Butz, Patrick, Kroemer, Romano T., Macleod, Neil A., Simons, John P.

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 119 KB

english, 2001

33

Infrared Ion Dip Spectroscopy of a Noradrenaline Analogue: Hydrogen Bonding in 2-Amino-1-phenylethanol and Its Singly Hydrated Complex

Graham, Richard J., Kroemer, Romano T., Mons, Michel, Robertson, Evan G., Snoek, Lavina C., Simons, John P.

Journal:

Journal of Physical Chemistry A

Année:

1999

Langue:

english

Fichier:

PDF, 98 KB

english, 1999

34

Hydrated Sugars in the Gas Phase: Spectroscopy and Conformation of Singly Hydrated Phenyl β- d -Glucopyranoside †

Jockusch, Rebecca A., Kroemer, Romano T., Talbot, Francis O., Simons, John P.

Journal:

Journal of Physical Chemistry A

Année:

2003

Langue:

english

Fichier:

PDF, 178 KB

english, 2003

35

Solvent Interactions and Conformational Choice in a Core N -Glycan Segment: Gas Phase Conformation of the Central, Branching Trimannose Unit and its Singly Hydrated Complex

Stanca-Kaposta, E. Cristina, Gamblin, David P., Cocinero, Emilio J., Frey, Jann, Kroemer, Romano T., Fairbanks, Antony J., Davis, Benjamin G., Simons, John P.

Journal:

Journal of the American Chemical Society

Année:

2008

Langue:

english

Fichier:

PDF, 830 KB

english, 2008

36

Large-Scale Comparison of Four Binding Site Detection Algorithms

Schmidtke, Peter, Souaille, Catherine, Estienne, Frédéric, Baurin, Nicolas, Kroemer, Romano T.

Journal:

Journal of Chemical Information and Modeling

Année:

2010

Langue:

english

Fichier:

PDF, 2.21 MB

english, 2010

37

New Insights into the Dynamics of Concerted Proton Tunneling in Cyclic Water and Hydrogen Fluoride Clusters

Liedl, Klaus R., Sekušak, Sanja, Kroemer, Romano T., Rode, Bernd M.

Journal:

Journal of Physical Chemistry A

Année:

1997

Langue:

english

Fichier:

PDF, 246 KB

english, 1997

38

Hydrogen Bonding and Cooperativity in Isolated and Hydrated Sugars: Mannose, Galactose, Glucose, and Lactose

Çarçabal, Pierre, Jockusch, Rebecca A., Hünig, Isabel, Snoek, Lavina C., Kroemer, Romano T., Davis, Benjamin G., Gamblin, David P., Compagnon, Isabelle, Oomens, Jos, Simons, John P.

Journal:

Journal of the American Chemical Society

Année:

2005

Langue:

english

Fichier:

PDF, 655 KB

english, 2005

39

Entropy from State Probabilities: Hydration Entropy of Cations

Huber, Roland G., Fuchs, Julian E., von Grafenstein, Susanne, Laner, Monika, Wallnoefer, Hannes G., Abdelkader, Nejma, Kroemer, Romano T., Liedl, Klaus R.

Journal:

Journal of Physical Chemistry B

Année:

2013

Langue:

english

Fichier:

PDF, 839 KB

english, 2013

40

Alanyl Side Chain Folding in Phenylalanine: Conformational Assignments through Ultraviolet Rotational Band Contour Analysis

Lee, Yonghoon, Jung, Jiwon, Kim, Bongsoo, Butz, Patrick, Snoek, Lavina C., Kroemer, Romano T., Simons, John P.

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 94 KB

english, 2004

41

Comparative Molecular Field Analysis of Haptens Docked to the Multispecific Antibody IgE(Lb4)

Gamper, Armin M., Winger, Rudolf H., Liedl, Klaus R., Sotriffer, Christoph A., Varga, Janos M., Kroemer, Romano T., Rode, Bernd M.

Journal:

Journal of Medicinal Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 92 KB

english, 1997

42

3D-Quantitative Structure-Activity Relationships of Human Immunodeficiency Virus Type-1 Proteinase Inhibitors: Comparative Molecular Field Analysis of 2-Heterosubstituted Statine Derivatives-Implications for the Design of Novel Inhibitors

Kroemer, Romano T., Ettmayer, Peter, Hecht, Peter

Journal:

Journal of Medicinal Chemistry

Année:

1995

Langue:

english

Fichier:

PDF, 3.55 MB

english, 1995

43

Building Up Key Segments of N -Glycans in the Gas Phase: Intrinsic Structural Preferences of the α(1,3) and α(1,6) Dimannosides

Çarçabal, Pierre, Hünig, Isabel, Gamblin, David P., Liu, Bo, Jockusch, Rebecca A., Kroemer, Romano T., Snoek, Lavina C., Fairbanks, Anthony J., Davis, Benjamin G., Simons, John P.

Journal:

Journal of the American Chemical Society

Année:

2006

Langue:

english

Fichier:

PDF, 365 KB

english, 2006

44

Comparative Molecular Field Analysis of Haptens Docked to the Multispecific Antibody IgE(Lb4)

Gamper, Armin M., Winger, Rudolf H., Liedl, Klaus R., Sotriffer, Christoph A., Varga, Janos M., Kroemer, Romano T., Rode, Bernd M.

Journal:

Journal of Medicinal Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 336 KB

english, 1996

45

1,2-Carbon to nitrogen migrations. Part 2. Ab initio study on the rearrangement of (?-methylazo)alkyl isocyanates

Kroemer, Romano T., Gstach, Hubert, Liedl, Klaus R., Rode, Bernd M.

Journal:

Journal of the Chemical Society Perkin Transactions 2

Année:

1994

Langue:

english

Fichier:

PDF, 751 KB

english, 1994

46

Conformationally induced transition moment rotations in the S1←S0 electronic spectra of n-propylbenzene and n-butylbenzene

A. Dickinson, John, W. Joireman, Paul, T. Kroemer, Romano, G. Robertson, Evan, P. Simons, John

Journal:

Journal of the Chemical Society Faraday Transactions

Année:

1997

Langue:

english

Fichier:

PDF, 442 KB

english, 1997

47

The structure, modelling and dynamics of hindered 5,6-diarylacenaphthenes

Cross, Wendy, Hawkes, Geoffrey E., Kroemer, Romano T., Liedl, Klaus R., Loerting, Thomas, Nasser, Rima, Pritchard, Robin G., Steele, Melanie, Watkinson, Michael, Whiting, Andrew

Journal:

Journal of the Chemical Society Perkin Transactions 2

Année:

2001

Langue:

english

Fichier:

PDF, 1001 KB

english, 2001

48

Hydrated complexes of tryptophan: ion dip infrared spectroscopy in the ?molecular fingerprint? region, 100?2000 cm?1

�ar�abal, Pierre, Kroemer, Romano T., Snoek, Lavina C., Simons, John P., Bakker, Joost M., Compagnon, Isabelle, Meijer, Gerard, Helden, Gert von

Journal:

Physical Chemistry Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 738 KB

english, 2004

49

Structure, modelling and dynamic behaviour of aza- and azaoxamacrocyclic ligands derived from (R,R)-1,2-diaminocyclohexaneElectronic supplementary information (ESI) available: different views of compounds 6, 6a and 6b. See http://www.rsc.org/suppdata/ob/b3/b306963j/

Pulacchini, Sonia, Nasser, Rima, Sibbons, Kevin F., Motevalli, Majid, Hawkes, Geoffrey E., Kroemer, Romano T., Bento, Edson S., Watkinson, Michael

Journal:

Organic & Biomolecular Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 224 KB

english, 2003

50

On the competing hydrations of sulfur dioxide and sulfur trioxide in our atmosphere

Loerting, Thomas, Liedl, Klaus R., Kroemer, Romano T.

Journal:

Chemical Communications

Année:

2000

Langue:

english

Fichier:

PDF, 244 KB

english, 2000