Lill, Markus A.: search on Z-Library

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1

Computer-aided drug design platform using PyMOL

Markus A. Lill, Matthew L. Danielson

Journal:

Journal of Computer-Aided Molecular Design

Year:

2011

Language:

english

File:

PDF, 501 KB

english, 2011

2

Straining of the intact and fractured proximal humerus under physiological-like loading

Zully M. Maldonado, Jörn Seebeck, Markus O.W. Heller, Doris Brandt, Pierre Hepp, Helmut Lill, Georg N. Duda

Journal:

Journal of Biomechanics

Year:

2003

Language:

english

File:

PDF, 562 KB

english, 2003

3

Substrate tunnels in enzymes: Structure-function relationships and computational methodology

Kingsley, Laura J., Lill, Markus A.

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2015

Language:

english

File:

PDF, 1.08 MB

english, 2015

4

Efficient and Accurate Hydration Site Profiling for Enclosed Binding Sites

Masters, Matthew R, Mahmoud, Amr H., Yang, Ying, Lill, Markus A

Journal:

Journal of Chemical Information and Modeling

Year:

2018

Language:

english

File:

PDF, 3.36 MB

english, 2018

5

Dynamic Water Networks in Cytochrome c Oxidase from Paracoccus denitrificans Investigated by Molecular Dynamics Simulations

Olkhova, Elena, Hutter, Michael C., Lill, Markus A., Helms, Volkhard, Michel, Hartmut

Journal:

Biophysical Journal

Year:

2004

Language:

english

File:

PDF, 1.53 MB

english, 2004

6

Risk of Engagement of Bipolar Bone Defects in Posterior Shoulder Instability

Moroder, Philipp, Plachel, Fabian, Tauber, Mark, Habermeyer, Peter, Imhoff, Andreas, Liem, Dennis, Lill, Helmut, Resch, Herbert, Gerhardt, Christian, Scheibel, Markus

Journal:

American Journal of Sports Medicine

Year:

2017

Language:

english

File:

PDF, 1.17 MB

english, 2017

7

Milk allergy is frequent in patients with chronic sinusitis and nasal polyposis

Lill, Claudia, Loader, Benjamin, Seemann, Rudolf, Zumtobel, Michaela, Brunner, Markus, Heiduschka, Gregor, Thurnher, Dietmar

Journal:

American Journal of Rhinology and Allergy

Year:

2011

Language:

english

File:

PDF, 59 KB

english, 2011

8

Integrating structure-based and ligand-based approaches for computational drug design

Wilson, Gregory L, Lill, Markus A

Journal:

Future Medicinal Chemistry

Year:

2011

Language:

english

File:

PDF, 2.71 MB

english, 2011

9

Extensive Rigid Analogue Design Maps the Binding Conformation of Potent N -Benzylphenethylamine 5-HT 2A Serotonin Receptor Agonist Ligands

Juncosa, Jose I., Hansen, Martin, Bonner, Lisa A., Cueva, Juan Pablo, Maglathlin, Rebecca, McCorvy, John D., Marona-Lewicka, Danuta, Lill, Markus A., Nichols, David E.

Journal:

ACS Chemical Neuroscience

Year:

2013

Language:

english

File:

PDF, 3.65 MB

english, 2013

10

Computational Pharmaceutical Chemistry – Novel Technologies for Lead Optimization and the Prediction of ADMET Properties

Lill, Markus A.

Journal:

CHIMIA International Journal for Chemistry

Year:

2006

Language:

english

File:

PDF, 782 KB

english, 2006

11

Molecular dynamics simulation of proton transport with quantum mechanically derived proton hopping rates (Q-HOP MD)

Lill, Markus A., Helms, Volkhard

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 609 KB

english, 2001

12

Novel Ligands for the Chemokine Receptor-3 (CCR3): A Receptor-Modeling Study Based on 5D-QSAR

Vedani, Angelo, Dobler, Max, Dollinger, Horst, Hasselbach, Kai-Malte, Birke, Franz, Lill, Markus A.

Journal:

Journal of Medicinal Chemistry

Year:

2005

Language:

english

File:

PDF, 994 KB

english, 2005

13

Mixed-Model QSAR at the Glucocorticoid Receptor: Predicting the Binding Mode and Affinity of Psychotropic Drugs

Morena Spreafico, Beat Ernst, Markus A. Lill, Martin Smiesko, Angelo Vedani

Journal:

Year:

2009

Language:

english

File:

PDF, 1.29 MB

english, 2009

14

New computational method for prediction of interacting protein loop regions

Matthew L. Danielson, Markus A. Lill

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2010

Language:

english

File:

PDF, 771 KB

english, 2010

15

Potentially increasing the metabolic stability of drug candidates via computational site of metabolism prediction by CYP2C9: The utility of incorporating protein flexibility via an ensemble of structures

Matthew L. Danielson, Prashant V. Desai, Michael A. Mohutsky, Steven A. Wrighton, Markus A. Lill

Journal:

European Journal of Medicinal Chemistry

Year:

2011

Language:

english

File:

PDF, 728 KB

english, 2011

16

Accounting for Environmental Effects in ab Initio Calculations of Proton Transfer Barriers

Lill, Markus A., Hutter, Michael C., Helms, Volkhard

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 119 KB

english, 2000

17

Combining 4D Pharmacophore Generation and Multidimensional QSAR: Modeling Ligand Binding to the Bradykinin B 2 Receptor

Lill, Markus A., Vedani, Angelo

Journal:

Journal of Chemical Information and Modeling

Year:

2006

Language:

english

File:

PDF, 631 KB

english, 2006

18

Solvent Interaction Energy Calculations on Molecular Dynamics Trajectories: Increasing the Efficiency Using Systematic Frame Selection

Lill, Markus A., Thompson, Jared J.

Journal:

Journal of Chemical Information and Modeling

Year:

2011

Language:

english

File:

PDF, 2.72 MB

english, 2011

19

Are distance-dependent statistical potentials considering three interacting bodies superior to two-body statistical potentials for protein structure prediction?

Ghomi, Hamed Tabatabaei, Thompson, Jared J., Lill, Markus A.

Journal:

Journal of Bioinformatics and Computational Biology

Year:

2014

Language:

english

File:

PDF, 2.84 MB

english, 2014

20

In Silico Drug Discovery and Design || Computational models for toxicity prediction

Year:

2013

Language:

english

File:

PDF, 785 KB

english, 2013

21

Simulating α/β Selectivity at the Human Thyroid Hormone Receptor: Consensus Scoring Using Multidimensional QSAR

Angelo Vedani, Martin Zumstein, Markus A. Lill, Beat Ernst

Journal:

Year:

2007

Language:

english

File:

PDF, 673 KB

english, 2007

22

Efficient Incorporation of Protein Flexibility and Dynamics into Molecular Docking Simulations

Lill, Markus A.

Journal:

Year:

2011

Language:

english

File:

PDF, 1.03 MB

english, 2011

23

Strong beta-arrestin signaling may cause unwanted effects for drug treatments of alcohol use disorders

van Rijn, Richard M., Chiang, Terrance, Cassell, Rob J., Mores, Kendall L., El-Sayed, Mohamed S.A., Cushman, Mark S., Abdallah, Amr H.A., Lill, Markus A.

Journal:

Year:

2017

Language:

english

File:

PDF, 44 KB

english, 2017

24

Application of information theory to a three-body coarse-grained representation of proteins in the PDB: Insights into the structural and evolutionary roles of residues in protein structure

Thompson, Jared J., Tabatabaei Ghomi, Hamed, Lill, Markus A.

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2014

Language:

english

File:

PDF, 1.91 MB

english, 2014

25

Metrics for measuring distances in configuration spaces

Sadeghi, Ali, Ghasemi, S. Alireza, Schaefer, Bastian, Mohr, Stephan, Lill, Markus A., Goedecker, Stefan

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 2.04 MB

english, 2013

26

Ranking protein-protein docking results using steered molecular dynamics and potential of mean force calculations

Kingsley, Laura J., Esquivel-Rodríguez, Juan, Yang, Ying, Kihara, Daisuke, Lill, Markus A.

Journal:

Journal of Computational Chemistry

Year:

2016

Language:

english

File:

PDF, 430 KB

english, 2016

27

Modular protein architectures for pH-dependent interactions and switchable assembly of nanocellulose

Voutilainen, Sanni, Paananen, Arja, Lille, Martina, Linder, Markus B.

Journal:

International Journal of Biological Macromolecules

Year:

2019

File:

PDF, 1.25 MB

2019

28

PharmDock: a pharmacophore-based docking program

Hu, Bingjie, Lill, Markus A

Journal:

Journal of Cheminformatics

Year:

2014

Language:

english

File:

PDF, 1.06 MB

english, 2014

29

The mitochondrial monothiol glutaredoxin S15 is essential for iron-sulfur protein maturation in Arabidopsis thaliana

Moseler, Anna, Aller, Isabel, Wagner, Stephan, Nietzel, Thomas, Przybyla-Toscano, Jonathan, Mühlenhoff, Ulrich, Lill, Roland, Berndt, Carsten, Rouhier, Nicolas, Schwarzländer, Markus, Meyer, Andreas J

Journal:

Proceedings of the National Academy of Sciences

Year:

2015

Language:

english

File:

PDF, 1.28 MB

english, 2015

30

Mapping the Catechol Binding Site in Dopamine D1 Receptors: Synthesis and Evaluation of Two Parallel Series of Bicyclic Dopamine Analogues

Dr. Lisa A. Bonner, Dr. Uros Laban, Benjamin R. Chemel, Jose I. Juncosa, Prof. Markus A. Lill, Val J. Watts, Dr. David E. Nichols

Journal:

Year:

2011

Language:

english

File:

PDF, 596 KB

english, 2011

31

Predicting flexible loop regions that interact with ligands: The challenge of accurate scoring

Matthew L. Danielson, Markus A. Lill

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2012

Language:

english

File:

PDF, 583 KB

english, 2012

32

Discovery of Inhibitors for Proliferating Cell Nuclear Antigen Using a Computational-Based Linked-Multiple-Fragment Screen

Bartolowits, Matthew D., Gast, Jonathon M., Hasler, Ashlee J., Cirrincione, Anthony M., O’Connor, Rachel J., Mahmoud, Amr H., Lill, Markus A., Davisson, Vincent Jo

Journal:

Year:

2019

Language:

english

File:

PDF, 3.33 MB

english, 2019

33

Cover Picture: Simulating α/β Selectivity at the Human Thyroid Hormone Receptor: Consensus Scoring Using Multidimensional QSAR (ChemMedChem 1/2007)

Angelo Vedani, Martin Zumstein, Markus A. Lill, Beat Ernst

Journal:

Year:

2007

File:

PDF, 35 KB

2007

34

Significant correlation of peptidyl-prolyl isomerase overexpression in merkel cell carcinoma with overall survival of patients

Claudia Lill, Sven Schneider, Johannes Pammer, Robert Loewe, Wilhelm Gedlicka, Roland Houben, Gregor Heiduschka, Markus Brunner, Dietmar Thurnher

Journal:

Year:

2011

Language:

english

File:

PDF, 448 KB

english, 2011

35

Fibpredictor: a computational method for rapid prediction of amyloid fibril structures

Tabatabaei Ghomi, Hamed, Topp, Elizabeth M., Lill, Markus A.

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 2.79 MB

english, 2016

36

Prediction of Small-Molecule Binding to Cytochrome P450 3A4: Flexible Docking Combined with Multidimensional QSAR

Markus A. Lill, Max Dobler, Angelo Vedani

Journal:

Year:

2006

Language:

english

File:

PDF, 1017 KB

english, 2006

37

Analogues of doxanthrine reveal differences between the dopamine D1 receptor binding properties of chromanoisoquinolines and hexahydrobenzo[a]phenanthridines

Juan Pablo Cueva, Benjamin R. Chemel, Jose I. Juncosa Jr., Markus A. Lill, Val J. Watts, David E. Nichols

Journal:

European Journal of Medicinal Chemistry

Year:

2012

Language:

english

File:

PDF, 531 KB

english, 2012

38

Probing the Steric Space at the Floor of the D 1 Dopamine Receptor Orthosteric Binding Domain: 7α-, 7β-, 8α-, and 8β-Methyl Substituted Dihydrexidine Analogues

Cueva, Juan Pablo, Gallardo-Godoy, Alejandra, Juncosa, Jose I., Vidi, Pierre A., Lill, Markus A., Watts, Val J., Nichols, David E.

Journal:

Journal of Medicinal Chemistry

Year:

2011

Language:

english

File:

PDF, 2.33 MB

english, 2011

39

Reaction rates for proton transfer over small barriers and connection to transition state theory

Lill, Markus A., Helms, Volkhard

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 409 KB

english, 2001

40

Computational Modeling of Beta-Fibrils

Ghomi, Hamed Tabatabaei, Topp, Elizabeth M., Lill, Markus M.

Journal:

Biophysical Journal

Year:

2015

Language:

english

File:

PDF, 40 KB

english, 2015

41

Effects of Neratinib and combination with irradiation and chemotherapy in Head and Neck Cancer Cells

Schneider, Sven, Thurnher, Dietmar, Kadletz, Lorenz, Seemann, Rudolf, Brunner, Markus, Kotowski, Ulana, Schmid, Rainer, Lill, Claudia, Heiduschka, Gregor

Journal:

Year:

2016

Language:

english

File:

PDF, 1.09 MB

english, 2016

42

P53 mutation is a rare event in Merkel cell carcinoma of the head and neck

Claudia Lill, Sven Schneider, Chike B. Item, Robert Loewe, Roland Houben, Daniel Halbauer, Gregor Heiduschka, Markus Brunner, Dietmar Thurnher

Journal:

European Archives of Oto-Rhino-Laryngology

Year:

2011

Language:

english

File:

PDF, 1.88 MB

english, 2011

43

IterTunnel; a method for predicting and evaluating ligand EgressTunnels in proteins with buried active sites

Kingsley, Laura J, Lill, Markus A

Journal:

Journal of Cheminformatics

Year:

2014

Language:

english

File:

PDF, 70 KB

english, 2014

44

The mitochondrial carrier Rim2 co-imports pyrimidine nucleotides and iron

Froschauer, Elisabeth M., Rietzschel, Nicole, Hassler, Melanie R., Binder, Markus, Schweyen, Rudolf J., Lill, Roland, Mühlenhoff, Ulrich, Wiesenberger, Gerlinde

Journal:

Biochemical Journal

Year:

2013

Language:

english

File:

PDF, 1.08 MB

english, 2013

45

Significant Enhancement of Docking Sensitivity Using Implicit Ligand Sampling

Xu, Mengang, Lill, Markus A.

Journal:

Journal of Chemical Information and Modeling

Year:

2011

Language:

english

File:

PDF, 5.71 MB

english, 2011

46

Elucidating the multiple roles of hydration for accurate protein-ligand binding prediction via deep learning

Mahmoud, Amr H., Masters, Matthew R., Yang, Ying, Lill, Markus A.

Journal:

Communications Chemistry

Year:

2020

File:

PDF, 3.74 MB

2020

47

The “Innsbruck Emergency Algorithm” avoids the underdiagnosis of blunt cervical vascular injuries

Marius C. Wick, Rüdiger J. Weiss, Markus Lill, Werner Jaschke, Michael Rieger

Journal:

Archives of Orthopaedic and Trauma Surgery

Year:

2010

Language:

english

File:

PDF, 422 KB

english, 2010

48

Compact parameter set for fast estimation of proton transfer rates

Lill, Markus A., Helms, Volkhard

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 368 KB

english, 2001

49

The Role of Clusterin, Complement Receptor 1, and Phosphatidylinositol Binding Clathrin Assembly Protein in Alzheimer Disease Risk and Cerebrospinal Fluid Biomarker Levels

Schjeide, Brit-Maren M., Schnack, Cathrin, Lambert, Jean-Charles, Lill, Christina M., Kirchheiner, Julia, Tumani, Hayrettin, Otto, Markus, Tanzi, Rudolph E., Lehrach, Hans, Amouyel, Philippe, von Arni

Journal:

Archives of General Psychiatry

Year:

2011

Language:

english

File:

PDF, 187 KB

english, 2011

50

Dynamics of the TOM Complex of Mitochondria during Binding and Translocation of Preproteins

Rapaport, Doron, Künkele, Klaus-Peter, Dembowski, Markus, Ahting, Uwe, Nargang, Frank E., Neupert, Walter, Lill, Roland

Journal:

Molecular and Cellular Biology

Year:

1998

Language:

english

File:

PDF, 723 KB

english, 1998

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