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Docking interactions determine early cleavage events in insulin proteolysis by pepsin: Experiment and simulationInternational Journal of Biological Macromolecules 149, 1151-1160, 2020.
Docking of peptides to GPCRs using a combination of CABS-dock with FlexPepDock refinementBriefings in Bioinformatics , 2020.
Isoxazole-containing 5′ mRNA cap analogues as inhibitors of the translation initiation processBioorganic Chemistry 96, 103583, 2020.
Phosphorylation of the N-terminal domain of ribosomal P-stalk protein uL10 governs its association with the ribosomeFEBS Letters 594, 3002-3019, 2020.
Protocols for All-Atom Reconstruction and High-Resolution Refinement of Protein–Peptide Complex StructuresProtein Structure Prediction 273–287, 2020.
Aggrescan3D (A3D) 2.0: prediction and engineering of protein solubilityNucleic Acids Research 47, W300-W307, 2019.
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Explicit-Solvent All-Atom Molecular Dynamics of Peptide AggregationComputational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes: From Bioinformatics to Molecular Quantum Mechanics 541–558, 2019.
Modeling of Disordered Protein Structures Using Monte Carlo Simulations and Knowledge-Based Statistical Force FieldsInternational Journal of Molecular Sciences 20, , 2019.
Protein Dynamics Simulations Using Coarse-Grained ModelsComputational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes: From Bioinformatics to Molecular Quantum Mechanics 61–87, 2019.
Protein Structure Prediction Using Coarse-Grained ModelsComputational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes: From Bioinformatics to Molecular Quantum Mechanics 27–59, 2019.
CABS-flex 2.0: a web server for fast simulations of flexibility of protein structuresNucleic Acids Research, gky356 , 2018.
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Coarse-Grained Modeling of the Interplay between Secondary Structure Propensities and Protein Fold AssemblyJournal of Chemical Theory and Computation 14 (4), 2277–2287, 2018.
Combining Structural Aggregation Propensity and Stability Predictions To Redesign Protein SolubilityMolecular Pharmaceutics 15, 3846-3859, 2018.
Design and synthesis of novel 1H-tetrazol-5-amine based potent antimicrobial agents: DNA topoisomerase IV and gyrase affinity evaluation supported by molecular docking studiesEuropean Journal of Medicinal Chemistry 156, 631 - 640, 2018.
In silico analysis of cytochrome P450 monooxygenases in chronic granulomatous infectious fungus Sporothrix schenckii: Special focus on CYP51.Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics 1866(1), 166-177, 2018.
Kinetics and mechanical stability of the fibril state control fibril formation time of polypeptide chains: A computational studyThe Journal of Chemical Physics 148, 215106, 2018.