Area of research
Molecular Biology · Computational Theory and Mathematics
Research interest
Research interests include Protein Structure and Dynamics, Computational Drug Discovery Methods, Enzyme Structure and Function, and RNA and protein synthesis mechanisms.
Ligand interaction landscape of transcription factors and essential enzymes in E. coli
Modeling Protein–Protein and Protein–Ligand Interactions by the <scp>ClusPro</scp> Team in <scp>CASP16</scp>
E-FTMap: A Protein Structure Based Pharmacophore Identification Server for Guiding Fragment Expansion
Predicting multiple conformations of ligand binding sites in proteins suggests that AlphaFold2 may remember too much
Which cryptic sites are feasible drug targets?
MHC-Fine: Fine-tuned AlphaFold for precise MHC-peptide complex prediction
Expanding FTMap for Fragment-Based Identification of Pharmacophore Regions in Ligand Binding Sites
Identification and Ranking of Binding Sites from Structural Ensembles: Application to SARS-CoV-2
Impact of <scp>AlphaFold</scp> on structure prediction of protein complexes: The <scp>CASP15‐CAPRI</scp> experiment
Critical Assessment of Methods for Predicting the 3D Structure of Proteins and Protein Complexes
High Accuracy Prediction of PROTAC Complex Structures
The ClusPro AbEMap web server for the prediction of antibody epitopes
Improved prediction of MHC-peptide binding using protein language models
Impact of AlphaFold on Structure Prediction of Protein Complexes: The CASP15-CAPRI Experiment
Elucidation of protein function using computational docking and hotspot analysis by <i>ClusPro</i> and <i>FTMap</i>
Mapping the binding sites of challenging drug targets
FTMove: A Web Server for Detection and Analysis of Cryptic and Allosteric Binding Sites by Mapping Multiple Protein Structures
Mapping of antibody epitopes based on docking and homology modeling
Conservation of Allosteric Ligand Binding Sites in G-Protein Coupled Receptors
Preclinical testing of dabigatran in trypsin-dependent pancreatitis
Novel p.G250A Mutation Associated with Chronic Pancreatitis Highlights Misfolding-Prone Region in Carboxypeptidase A1 (CPA1)
Prediction of protein assemblies, the next frontier: The <scp>CASP14‐CAPRI</scp> experiment
Exploring protein hotspots by optimized fragment pharmacophores
Progress toward improved understanding of antibody maturation
Performance and Its Limits in Rigid Body Protein-Protein Docking
ClusPro in rounds 38 to 45 of CAPRI: Toward combining template‐based methods with free docking
Benchmark Sets for Binding Hot Spot Identification in Fragment-Based Ligand Discovery
Blind prediction of homo‐ and hetero‐protein complexes: The CASP13‐CAPRI experiment
What method to use for protein–protein docking?
Why Some Targets Benefit from beyond Rule of Five Drugs