Publications
Pages
Computational reconstruction of atomistic protein structures from coarse-grained modelsComputational and Structural Biotechnology Journal 18, 162-176, 2020.
Flexible docking of peptides to proteins using CABS-dockProtein Science, 29:211-222 , 2020.
Aggrescan3D (A3D) 2.0: prediction and engineering of protein solubilityNucleic Acids Research 47, W300-W307, 2019.
Aggrescan3D standalone package for structure-based prediction of protein aggregation propertiesBioinformatics btz143, , 2019.
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.
CABS-flex standalone: a simulation environment for fast modeling of protein flexibilityBioinformatics bty685, 2018.
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.
Modeling of Protein Structural Flexibility and Large-Scale Dynamics: Coarse-Grained Simulations and Elastic Network ModelsInternational Journal of Molecular Sciences 19, , 2018.
Mutation goals in the vitamin D receptor predicted by computational methods.The Journal of Steroid Biochemistry and Molecular Biology 183, 210-220, 2018.
Protein–peptide docking using CABS-dock and contact informationBriefings in Bioinformatics bby080, 2018.
Role of Resultant Dipole Moment in Mechanical Dissociation of Biological ComplexesMolecules 23(8), 1995, 2018.
Synthesis, structural and antimicrobial studies of type II topoisomerase-targeted copper(II) complexes of 1,3-disubstituted thiourea ligandsJournal of Inorganic Biochemistry 182, 61 - 70, 2018.
Fast and Accurate Accessible Surface Area Prediction Without a Sequence ProfileMethods in Molecular Biology 1484, 127-136, 2017.
The GOR Method of Protein Secondary Structure Prediction, and its Application as Protein Aggregation Prediction ToolMethods in Molecular Biology 1484, 7-24, 2017.