Publications
2026
Design, synthesis, biological evaluation, and in silico analysis of novel antifungal agents targeting Trichophyton species
https://doi.org/10.1002/cbdv.202501477
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Spiranic compounds as novel AMPK paradoxical inhibitors: Can we derive new mechanistic insights?
https://doi.org/10.1016/j.ejmech.2026.118763
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2025
Mechanical strain-controlled aromaticity in cyclo[n]carbons
https://doi.org/10.1002/chem.202501598
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Characterization of ligand binding in human serum albumin from atomistic energy transfer simulations
https://doi.org/10.1002/smtd.202501820
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The (anti)aromatic properties of cyclo[n]carbons: Myth or reality?
https://doi.org/10.1002/jcc.70283
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N-[(Thiophen-3-yl)methyl]benzamides as Fusion Inhibitors of Influenza Virus Targeting H1 and H5 Hemagglutinins
https://doi.org/10.1021/acs.jmedchem.5c01357
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Modeling the anti-adhesive role of punicalagin against Listeria Monocytogenes from the analysis of the Interaction between internalin A and E-cadherin
https://doi.org/10.3390/ijms26157327
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Discovering Uncharted Binding Pockets on E3 Ligases Leads to the Identification of FBW7 Allosteric Modulators
https://doi.org/10.1002/advs.202506068
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Enantioselective Access to Decahydroquinolines Bearing a C4a or C8a Quaternary Stereocenter from a Common Intermediate Total Synthesis of (−)-Myrioxazine A
https://doi.org/10.1021/acs.joc.5c00321
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A bottom-up approach to find lead compounds in expansive chemical spaces
https://doi.org/10.1038/s42004-025-01610-2
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Understanding the Role of H-Bonds in the Stability of Molecular Glue-Induced Ternary Complexes
https://doi.org/10.1021/acs.jcim.5c02718
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A bottom-up approach to find lead compounds in expansive chemical spaces
https://doi.org/10.1038/s42004-025-01610-2
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YAT2150: Overcoming limitations of traditional amyloid dyes in aggregation studies
https://doi.org/10.1016/j.bmc.2025.118163
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A Multicomponent Reaction-Based Platform Opens New Avenues in Aryl Hydrocarbon Receptor Modulation
https://doi.org/10.1021/acscentsci.5c00194
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The need to implement FAIR principles in biomolecular simulations
https://doi.org/10.1038/s41592-025-02635-0
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Mining Druggable Sites in Influenza A Hemagglutinin: Binding of the Pinanamine-Based Inhibitor M090
https://doi.org/10.1021/acsmedchemlett.4c00502
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Extending the MST Model to Large Biomolecular Systems: Parametrization of the ddCOSMO-MST Continuum Solvation Model
https://doi.org/10.1002/jcc.70027
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First-principles simulations of the fluorescence modulation of a COX-2-specific fluorogenic probe upon protein dimerization for cancer discrimination
https://doi.org/10.1002/pro.70001
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Improved Description of Environment and Vibronic Effects with Electrostatically Embedded ML Potentials
https://doi.org/10.1021/acs.jpclett.4c02949
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2024
Molecular driving force of a small molecule-induced protein disorder-order transition
https://doi.org/10.1038/s42004-025-01869-5
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Targeting dihydroceramide desaturase 1 (Des1): Syntheses of ceramide analogues with a rigid scaffold, inhibitory assays, and AlphaFold2-assisted structural insights reveal cyclopropenone PR280 as a potent inhibitor
https://doi.org/10.1016/j.bioorg.2024.107233
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ProteoCure: A European network to fine-tune the proteome
https://doi.org/10.1016/j.biochi.2024.06.004
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Proximity-Induced Pharmacology for Amyloid-Related Diseases
https://doi.org/10.3390/cells13050449
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A versatile luminescent probe for sensing and monitoring amyloid proteins
https://doi.org/10.1016/j.dyepig.2024.112348
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Reaction space charting as a tool in organic chemistry research and development
https://doi.org/10.1002/adsc.202301205
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Enumerative Discovery of Noncanonical Polypeptide Secondary Structures
https://doi.org/10.1021/jacs.4c04991
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Drugs from drugs: New chemical insights into a mature concept
https://doi.org/10.1016/j.drudis.2024.104212
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From canonical to unique: extension of a lipophilicity scale of amino acids to non-standard residues
https://doi.org/10.37349/eds.2024.00053
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Binding of Cholesterol to the N-Terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerization-Related Binding Selectivity and Loop Mutations
https://doi.org/10.1021/acs.jcim.3c01319
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Influenza A virus hemagglutinin: from classical fusion inhibitors to proteolysis targeting chimera-based strategies in antiviral drug discovery
https://doi.org/10.37349/eds.2024.00037
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Acetylcholinesterase: A Versatile Template to Coin Potent Modulators of Multiple Therapeutic Targets
https://doi.org/10.1021/acs.accounts.3c00617
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2023
Validation of a highly sensitive HaloTag-based assay to evaluate the potency of a novel class of allosteric β-Galactosidase correctors
https://doi.org/10.1371/journal.pone.0294437
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GT-02287, a brain-penetrant structurally targeted allosteric regulator for glucocerebrosidase show evidence of pharmacological efficacy in models of Parkinson’s disease
https://doi.org/10.1016/j.parkreldis.2023.105662
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Multi-Responsive Eight-State Bis(acridinium-Zn(II) porphyrin) Receptor
https://doi.org/10.1021/jacs.3c01089
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Allosteric Modulation of GCase Enhances Lysosomal Activity and Reduces ER Stress in GCase-Related Disorders
https://doi.org/10.3390/ijms26094392
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Engineering excitonically coupled dimers in an artificial protein for light harvesting via computational modeling
https://doi.org/10.1002/pro.4579
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Benchmarking DFT functionals for photophysics of pyranoflavylium cations
https://doi.org/10.1016/j.jmgm.2023.108460
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QM / AMOEBA description of properties and dynamics of embedded molecules
https://dx.doi.org/10.1002/wcms.1674
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Unraveling the role of thermal fluctuations on the exciton structure of the cryptophyte PC612 and PC645 photosynthetic antenna complexes
https://doi.org/10.3389/fmolb.2023.1268278
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Lenalidomide Stabilizes Protein–Protein Complexes by Turning Labile Intermolecular H-Bonds into Robust Interactions
https://doi.org/10.1021/acs.jmedchem.2c01692
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Prediction of toluene/water partition coefficients in the SAMPL9 blind challenge: assessment of machine learning and IEF-PCM/MST continuum solvation models
https://doi.org/10.1039/D3CP01428B
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Identification of novel 1,2,3-triazole isatin derivatives as potent SARS-CoV-2 3CLpro inhibitors via click-chemistry-based rapid screening
https://doi.org/10.1039/D3MD00306J
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In-vitro and in-silico studies of annelated 1,4,7,8-tetrahydroazocine ester derivatives as nanomolar selective inhibitors of human butyrylcholinesterase
https://doi.org/10.1016/j.cbi.2023.110741
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2022
Energetics of a protein disorder-order transition in small molecule recognition
https://doi.org/10.1039/D2SC00028H
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Molecular Basis for Non-Covalent, Non-Competitive FAAH Inhibition
https://doi.org/10.3390/ijms232415502
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Inhibition of β-Amyloid Aggregation in Alzheimer’s Disease: The Key Role of (Pro)electrophilic Warheads
https://doi.org/10.1021/acsmedchemlett.2c00410
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Three to Tango: Inhibitory Effect of Quercetin and Apigenin on Acetylcholinesterase, Amyloid-β Aggregation and Acetylcholinesterase-Amyloid Interaction
https://doi.org/10.3390/pharmaceutics14112342
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Revealing 2-dimethylhydrazino-2-alkyl alkynyl sphingosine derivatives as sphingosine kinase 2 inhibitors: Some hints on the structural basis for selective inhibition
https://doi.org/10.1016/j.bioorg.2022.105668
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Computational Design of Inhibitors Targeting the Catalytic β Subunit of Escherichia coli FOF1-ATP Synthase
https://doi.org/10.3390/antibiotics11050557
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Development of an Automatic Pipeline for Participation in the CELPP Challenge
https://doi.org/10.3390/ijms23094756
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Extracting Atomic Contributions to Binding Free Energy Using Molecular Dynamics Simulations with Mixed Solvents (MDmix)
https://doi.org/10.2174/1570163819666211223162829
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Cosolvent Sites-Based Discovery of Mycobacterium Tuberculosis Protein Kinase G Inhibitors
https://doi.org/10.1021/acs.jmedchem.1c02012
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Naphthenic acids aggregation: The role of salinity
https://doi.org/10.3390/computation10100170
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Discovery and in vivo proof of concept of a highly potent dual inhibitor of soluble epoxide hydrolase and acetylcholinesterase for the treatment of Alzheimer’s disease
https://doi.org/10.1021/acs.jmedchem.1c02150
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A fluorogenic probe for granzyme B enables in-biopsy evaluation and screening of response to anticancer immunotherapies
https://doi.org/10.1038/s41467-022-29691-w
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Elucidating the activation mechanism of AMPK by direct pan-activator PF-739
https://doi.org/10.3389/fmolb.2021.760026
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From acid activation mechanisms of proton conduction to design of inhibitors of the M2 proton channel of influenza A virus
https://doi.org/10.3389/fmolb.2021.796229
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