Marcel Bermudez
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The impact of molecular dynamics on drug design: applications for the characterization of ligand–macromolecule complexes
J Mortier, C Rakers, M Bermudez, MS Murgueitio, S Riniker, G Wolber
Drug discovery today 20 (6), 686-702, 2015
Next generation 3D pharmacophore modeling
D Schaller, D Šribar, T Noonan, L Deng, TN Nguyen, S Pach, D Machalz, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (4), e1468, 2020
In silico virtual screening approaches for anti-viral drug discovery
MS Murgueitio, M Bermudez, J Mortier, G Wolber
Drug Discovery Today: Technologies 9 (3), e219-e225, 2012
NSC23766, a widely used inhibitor of Rac1 activation, additionally acts as a competitive antagonist at muscarinic acetylcholine receptors
M Levay, KA Krobert, K Wittig, N Voigt, M Bermudez, G Wolber, D Dobrev, ...
Journal of Pharmacology and Experimental Therapeutics 347 (1), 69-79, 2013
Community guidelines for GPCR ligand bias: IUPHAR review 32
P Kolb, T Kenakin, SPH Alexander, M Bermudez, LM Bohn, CS Breinholt, ...
British journal of pharmacology 179 (14), 3651-3674, 2022
Ligand binding ensembles determine graded agonist efficacies at a G protein-coupled receptor
A Bock, M Bermudez, F Krebs, C Matera, B Chirinda, D Sydow, ...
Journal of Biological Chemistry 291 (31), 16375-16389, 2016
Computational close up on protein–protein interactions: how to unravel the invisible using molecular dynamics simulations?
C Rakers, M Bermudez, BG Keller, J Mortier, G Wolber
Wiley Interdisciplinary Reviews: Computational Molecular Science 5 (5), 345-359, 2015
More than a look into a crystal ball: Protein structure elucidation guided by molecular dynamics simulations
M Bermudez, J Mortier, C Rakers, D Sydow, G Wolber
Drug Discovery Today 21 (11), 1799-1805, 2016
Fluorination of photoswitchable muscarinic agonists tunes receptor pharmacology and photochromic properties
L Agnetta, M Bermudez, F Riefolo, C Matera, E Claro, R Messerer, ...
Journal of Medicinal Chemistry 62 (6), 3009-3020, 2019
Strategies for the discovery of biased GPCR ligands
M Bermudez, TN Nguyen, C Omieczynski, G Wolber
Drug Discovery Today 24 (4), 1031-1037, 2019
Arginase structure and inhibition: catalytic site plasticity reveals new modulation possibilities
J Mortier, JRC Prévost, D Sydow, S Teuchert, C Omieczynski, ...
Scientific Reports 7 (1), 13616, 2017
Chemoenzymatic synthesis of nonasulfated tetrahyaluronan with a paramagnetic tag for studying its complex with interleukin‐10
S Köhling, G Künze, K Lemmnitzer, M Bermudez, G Wolber, J Schiller, ...
Chemistry–A European Journal 22 (16), 5563-5574, 2016
Dualsteric muscarinic antagonists–orthosteric binding pose controls allosteric subtype selectivity
J Schmitz, D van der Mey, M Bermudez, J Klöckner, R Schrage, ...
Journal of medicinal chemistry 57 (15), 6739-6750, 2014
Allosteric coupling and biased agonism in G protein‐coupled receptors
A Bock, M Bermudez
The FEBS Journal 288 (8), 2513-2528, 2021
Structure versus function—The impact of computational methods on the discovery of specific GPCR–ligands
M Bermudez, G Wolber
Bioorganic & Medicinal Chemistry 23 (14), 3907-3912, 2015
Ligand-Specific Restriction of Extracellular Conformational Dynamics Constrains Signaling of the M2 Muscarinic Receptor
M Bermudez, A Bock, F Krebs, U Holzgrabe, K Mohr, MJ Lohse, G Wolber
ACS chemical biology 12 (7), 1743-1748, 2017
Structural characteristics of the allosteric binding site represent a key to subtype selective modulators of muscarinic acetylcholine receptors
M Bermudez, C Rakers, G Wolber
Molecular informatics 34 (8), 526-530, 2015
Identification of a pyrogallol derivative as a potent and selective human TLR2 antagonist by structure-based virtual screening
M Grabowski, MS Murgueitio, M Bermudez, J Rademann, G Wolber, ...
Biochemical Pharmacology 154, 148-160, 2018
The novel small-molecule antagonist MMG-11 preferentially inhibits TLR2/1 signaling
M Grabowski, MS Murgueitio, M Bermudez, G Wolber, G Weindl
Biochemical Pharmacology 171, 113687, 2020
Does divergent binding pocket closure drive ligand bias for class A GPCRs?
M Bermudez, A Bock
Trends in pharmacological sciences 40 (4), 236-239, 2019
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