MacroMolecular Modeling (MaMoMo)

MacroMolecular Modeling (MaMoMo)

Peter Košovan group
MacroMolecular Modeling (MaMoMo)

Peter Košovan group
MacroMolecular Modeling (MaMoMo)

Peter Košovan group

Molecular simulations and theoretical modeling of charged macromolecules - peptides, proteins or synthetic polymers. Combining modelling with accurate experiments to obtain physical insights

People of the Group

Peter Košovan

Ph.D. · Associate Professor

Manish Dwivedi

Ph.D. · Postdoctoral Fellow

Raju Kumar Singh

Dr. · Postdoctoral Fellow

Vojtěch Keprta

Mgr. · Doctoral student

Jakub Krieger

Mgr. · Doctoral student

Magdaléna Nejedlá

Mgr. · Doctoral student

Ipsita Padhee

M.Sc. · Doctoral student

Eliška Stančíková

Bc. · Master student

Former Members

Raju Lunkad

Ph.D. · Postdoc at University of Gottingen (next affiliation)

Pablo M. Blanco Andrés

Ph.D. · Assistant professor at University of Lleida (next affiliation)

Sebastian Pineda Pineda

Ph.D. · Postdoc at University of Lund, Sweden (next affiliation)

Roman Staňo

Ph.D. · Postdoc at University of Cambridge (next affiliation)

Research Topics

Modeling of polyelectrolytes

Polyelectrolyte solutions and gels
Coarse-grained simulations
Mean-field and Poisson-Boltzmann modeling
pH-dependent properties
Collaborators: Christian Holm (Stuttgart)

P eter Košovan

Polyelectrolyte complexes and coacervates

Coarse-grained simulations and phenomenological theories
Thermodynamic conditions of liquid-liquid phase separation and two-phase coexistence
Partitioning of low-molecular solutes
Acid-base equilibria
Collaborators: Roman Staňo (Vienna), Saskia …

Concentrated solutions of proteins and charged patchy colloids

Phase stability of protein and colloidal solutions at high concentrations
Donnan equilibrium
Charge distribution and charge patchiness
Charge regulation and acid-base equilibria
Collaborators: Pablo Blanco, …

Selected Publications

Publications (5 of 30)

2026

I. Padhee, V. Keprta, S. P. Pineda, M. Štěpánek and P. Košovan

Acid–Base Properties of Model Copolypeptides from Molecular Simulations and Experiments

ACS Applied Polymer Materials 8(16), 2026 DOI BibTeX

P. M. Blanco, G. Balaji, C. Dannert, S. P. Pineda, C. Rey-Castro, J. L. Garcés, P. Košovan and R. S. Dias

Electrostatics and Charge Regulation Drive Phosphate Accumulation in Cationic Dendrimers

ACS Applied Polymer Materials 8(15), 2026 DOI BibTeX

K. Byś, P. M. Blanco, K. Fink, M. Psurski, H. Zachary, M. Štěpánek, P. Košovan and M. Uchman

Structural transformation and charge regulation of natural rubber-derived polymeric anticoagulants

European Polymer Journal 242, 2026 DOI BibTeX

J. J. Grün, D. Beyer, P. J. Mons, S. Seitel, N. Fribiczer, P. Poudel, N. Könemann, L. K. R. J. Zank et al.

Triggered Dissolution of Electrostatically Crosslinked Hydrogels from Star‐Shaped Polyampholytic Block Copolymers

Macromolecular Chemistry and Physics 227(4), 2026 DOI BibTeX

2025

R. Staňo and P. Košovan

Charge Regulation Enables Uptake of Ampholytes to Polyelectrolyte Brushes

ACS Macro Letters 15(1), 2025 DOI BibTeX

S. P. Pineda, P. M. Blanco, R. Staňo and P. Košovan

Patchy Charge Distribution Affects the pH in Protein Solutions during Dialysis

Langmuir 41(8), 2025 DOI BibTeX

D. Beyer, P. M. Blanco, J. Landsgesell, P. Košovan and C. Holm

How To Correct Erroneous Symmetry-Breaking in Coarse-Grained Constant-pH Simulations

Journal of Chemical Theory and Computation 21(3), 2025 DOI BibTeX

2024

P. M. Blanco and P. Košovan

The explicit bonding reaction ensemble Monte Carlo method

The Journal of Chemical Physics 161(9), 2024 DOI BibTeX

D. Beyer, P. B. Torres, S. P. Pineda, C. F. Narambuena, J.-N. Grad, P. Košovan and P. M. Blanco

pyMBE: The Python-based molecule builder for ESPResSo

The Journal of Chemical Physics 161(2), 2024 DOI BibTeX

S. P. Pineda, R. Staňo, A. Murmiliuk, P. M. Blanco, P. Montes, Z. Tošner, O. Groborz, J. Pánek et al.

Charge Regulation Triggers Condensation of Short Oligopeptides to Polyelectrolytes

JACS Au, 2024 DOI BibTeX

2023

P. Kosovan, J. Landsgesell, L. Nova, F. Uhlik, D. Beyer, P. M. Blanco, R. Stano and C. Holm

Reply to the ‘Comment on “Simulations of ionization equilibria in weak polyelectrolyte solutions and gels”’ by J. Landsgesell et al., Soft Matter, 2019, 15, 1155–1185

Soft Matter 19, 2023 DOI BibTeX

K. Fink, J. Cebula, Z. Tosner, M. Psurski, M. Uchman and T. M. Goszczyński

Cobalt bis(dicarbollide) is a DNA-neutral pharmacophore

Dalton Trans. 52, 2023 DOI BibTeX

S. Das, S. Jana, M. Orsagh, K. Bys, J. Mishra, M. Uchman and V. Adyam

Building Sodium Metal Battery with Polyisoprene-Based Air-Stable Single-Ion Gel Polymer Electrolyte

ACS Applied Energy Materials 6(10), 2023 DOI BibTeX

B. Hleli, Z. Medos, P. Ogrin, Z. Tosner, S. Kereiche, M. Gradzielski, T. Urbic, M. Bester-Rogac et al.

Closo-dodecaborate-based dianionic surfactants with distorted classical morphology: Synthesis and atypical micellization in water

Journal of Colloid and Interface Science 648, 2023 DOI BibTeX

dodecaborate surfactants self-assembly micelles calorimetry simulations

S. Eldemrdash, G. Thalassinos, A. Alzahrani, Q. Sun, E. Walsh, E. Grant, H. Abe, T. L. Greaves et al.

Fluorescent HPHT nanodiamonds have disk- and rod-like shapes

Carbon 206, 2023 DOI BibTeX

J. Kozisek, M. Slouf and I. Sloufova

Factor analysis of the time series of SERS spectra reveals water arrangement and surface plasmon changes in Ag nanoparticle systems

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 293, 2023 DOI BibTeX

E. Hlavatovicova, R. Fernandez-Alvarez, K. Bys, S. Kereiche, T. K. Mandal, L. I. Atanase, M. Stepanek and M. Uchman

Stimuli-Responsive Triblock Terpolymer Conversion into Multi-Stimuli-Responsive Micelles with Dynamic Covalent Bonds for Drug Delivery through a Quick and Controllable Post-Polymerization Reaction

Pharmaceutics 15(1), 2023 BibTeX

J. Vavra, A. Sergunin, P. Pompach, D. Savchenko, J. Hranicek, I. Sloufova, T. Shimizu and M. Martinkova

Characterization of the interaction between the tumour suppressor p53 and heme and its role in the protein conformational dynamics studied by various spectroscopic techniques and hydrogen/deuterium exchange coupled with mass spectrometry

Journal of Inorganic Biochemistry 243, 2023 DOI BibTeX

2022

M. Zurkova-Kokoskova, I. Sloufova, V. Gajdosova and B. Vlckova

Plasmon-catalysed decarboxylation of dicarboxybipyridine ligands in Ru(ii) complexes chemisorbed on Ag nanoparticles: conditions, proposed mechanism and role of Ag(0) adsorption sites

Phys. Chem. Chem. Phys. 24, 2022 DOI BibTeX

R. Lunkad, P. Biehl, A. Murmiliuk, P. M. Blanco, P. Mons, M. Stepanek, F. H. Schacher and P. Kosovan

Simulations and Potentiometric Titrations Enable Reliable Determination of Effective pKa Values of Various Polyzwitterions

Macromolecules 55(17), 2022 DOI BibTeX

D. Beyer, J. Landsgesell, P. Hebbeker, O. Rud, R. Lunkad, P. Košovan and C. Holm

Correction to “Grand-Reaction Method for Simulations of Ionization Equilibria Coupled to Ion Partitioning”

Macromolecules 55(3), 2022 DOI BibTeX

J. Landsgesell, D. Beyer, P. Hebbeker, P. Košovan and C. Holm

The pH-Dependent Swelling of Weak Polyelectrolyte Hydrogels Modeled at Different Levels of Resolution

Macromolecules 55(8), 2022 DOI BibTeX

K. Prochazka, Z. Limpouchova, M. Stepanek, K. Sindelka and M. Lisal

DPD Modelling of the Self- and Co-Assembly of Polymers and Polyelectrolytes in Aqueous Media: Impact on Polymer Science

Polymers 14(3), 2022 DOI BibTeX

R. Lunkad, F. L. B. d. Silva and P. Kosovan

Both Charge-Regulation and Charge-Patch Distribution Can Drive Adsorption on the Wrong Side of the Isoelectric Point

Journal of the American Chemical Society 144(4), 2022 DOI BibTeX

2021

K. Sindelka, Z. Limpouchova and K. Prochazka

Solubilization of Charged Porphyrins in Interpolyelectrolyte Complexes: A Computer Study

Polymers 13(4), 2021 DOI BibTeX

D. Vrbata, S. Kereiche, K. Kalíková and M. Uchman

Stimuli-responsive multifunctional micelles of ABC vs. ACB triblock terpolymers using reversible covalent bonding of phenylboronic acid: controlled synthesis, self-assembly and model drug release

Journal of Molecular Liquids 335(1), 116528, 2021 DOI BibTeX

O. V. Rud, J. Landsgesell, C. Holm and P. Košovan

Modeling of weak polyelectrolyte hydrogels under compression - Implications for water desalination

Desalination 506, 2021 DOI BibTeX

R. Staňo, P. Košovan, A. Tagliabue and C. Holm

Electrostatically Cross-Linked Reversible Gels—Effects of pH and Ionic Strength

Macromolecules 54, 2021 DOI BibTeX

R. Lunkad, A. Murmiliuk, Z. Tošner, M. Štěpánek and P. Košovan

Role of pKA in Charge Regulation and Conformation of Various Peptide Sequences

Polymers 13(2), 214, 2021 DOI BibTeX

D. Han, Q. Yuan, Z. Slanina, X. Tang, S. Yi, D.-Y. Zhou, F. Uhlik and L. Feng

Enhancing Built-In Electric Field and Defect Passivation through Gradient Doping in Inverted CsPbI 2 Br Perovskite Solar Cells

RRL Solar 5(1), 2000629, 2021 DOI BibTeX