doc. Mgr. Pavel Banáš, Ph.D.

Tel: 58 563 4769, E-mail, Room: 3.009


Research interests



International experience


Grants, projects



  1. Mlýnský V, Kührová P, Kühr T, Otyepka M, Bussi G, Banáš P, Šponer J: Fine-Tuning of the AMBER RNA Force Field with a New Term Adjusting Interactions of Terminal Nucleotides. J. Chem. Theory Comput., 16(6), 3936-3946, 2020. (DOI)


  1. Cesari A, Bottaro S, Lindorfr-Larsen K, Banáš P, Šponer J, Bussi G: Fitting Corrections to an RNA Force Field Using Experimental Data. J. Chem. Theory Comput., 15(6), 3425-3431, 2019. (DOI)
  2. Kruse H, Banáš P, Šponer J: Investigations of Stacked DNA Base-Pair Steps: Highly Accurate Stacking Interaction Energies, Energy Decomposition, and Many-Body Stacking Effects. J. Chem. Theory Comput., 15(1), 95–115, 2019. (DOI)
  3. Kührová P, Mlýnský V, Zgarbová M, Krepl M, Bussi G, Best RB, Otyepka M, Šponer J, Banáš P: Improving the Performance of the Amber RNA Force Field by Tuning the Hydrogen-Bonding Interactions. J. Chem. Theory Comput., 15(5), 3288-3305, 2019. (DOI)
  4. Langer R, Zaoralová D, Medved M, Banáš P, Blonski P, Otyepka M: Variability of C–F Bonds Governs the Formation of Specific Structural Motifs in Fluorinated Graphenes. J. Phys. Chem. C, 123(45), 27896-27903, 2019. (DOI)
  5. Pykal M, Langer M, Prudilová BB, Banáš P, Otyepka M: Ion Interactions Across Graphene in Electrolyte Aqueous Solutions. J. Phys. Chem. C, 123(15), 9799–9806, 2019. (DOI)
  6. Stadlbauer P, Kührová P, Vicherek L, Banáš P, Otyepka M, Trantírek L, Šponer J: Parallel G-triplexes and G-hairpins as potential transitory ensembles in the folding of parallel-stranded DNA G-Quadruplexes. Nucleic Acids Res., 47(14), 7276–7293, 2019. (DOI)
  7. Suddala KC, Price IR, Dandpat SS, Janeček M, Kührová P, Šponer J, Banáš P, Ke A, Walter NG: Local-to-global signal transduction at the core of a Mn2+ sensing riboswitch. Nat. Commun., 10, 4304, 2019. (DOI)


  1. Havrila M, Stadlbauer P, Kührová P, Banáš P, Mergny J, Otyepka M, Šponer J: Structural dynamics of propeller loop: towards folding of RNA G-quadruplex. Nucleic Acids Res., 46(17), 8754–8771, 2018. (DOI)
  2. Li Q, Froning JP, Pykal M, Zhang S, Wang Z, Vondrák M, Banáš P, Čépe K, Jurečka P, Šponer J, Zbořil R, Dong M, Otyepka M: RNA nanopatterning on graphene. 2D Mater, 5, 031006, 2018. (DOI)
  3. Šponer J, Bussi G, Krepl M, Banáš P, Bottaro S, Cunha RA, Ley AG, Pinamonti G, Poblete S, Jurečka P, Walter NG, Otyepka M: RNA Structural Dynamics As Captured by Molecular Simulations: A Comprehensive Overview. Chem. Rev., 118(8), 4177–4338, 2018. (DOI)


  1. Islam B, Stadlbauer P, Ley AG, Pérez-Hernández G, Haider S, Neidle S, Bussi G, Banáš P, Otyepka M, Šponer J: Exploring the Dynamics of Propeller Loops in Human Telomeric DNA Quadruplexes Using Atomistic Simulations. J. Chem. Theory Comput., 13(6), 2458–2480, 2017. (DOI)
  2. Mlýnský V, Kührová P, Jurečka P, Šponer J, Otyepka M, Banáš P: Mapping the Chemical Space of the RNA Cleavage and its Implications for Ribozyme Catalysis. J. Phys. Chem. B, 121(48), 10828–10840, 2017. (DOI)
  3. Šponer J, Bussi G, Stadlbauer P, Kührová P, Banáš P, Islam B, Haider S, Neidle S, Otyepka M: Folding of guanine quadruplex molecules–funnel-like mechanism or kinetic partitioning? An overview from MD simulation studies. Biochim. Biophys. Acta, Gen. Subj., 1861(5), 1246–1263, 2017. (DOI)
  4. Šponer J, Krepl M, Banáš P, Kührová P, Zgarbová M, Jurečka P, Havrila M, Otyepka M: How to understand atomistic molecular dynamics simulations of RNA and protein– RNA complexes? WIREs RNA, 8(3), e1405, 2017. (DOI)
  5. Zgarbová M, Jurečka P, Banáš P, Havrila M, Šponer J, Otyepka M: Noncanonical α/γ Backbone Conformations in RNA and the Accuracy of Their Description by the AMBER Force Field. J. Phys. Chem. B, 121(11), 2420–2433, 2017. (DOI)


  1. Bazgier V, Berka K, Otyepka M, Banáš P: Exponential repulsion improves structural predictability of molecular docking. J. Comput. Chem., 37(28), 2485–2494, 2016. (DOI)
  2. Bottaro S, Banáš P, Šponer J, Bussi G: Free Energy Landscape of GAGA and UUCG RNA Tetraloops. J. Phys. Chem. Lett., 7, 4032–4038, 2016. (DOI)
  3. Kührová P, Best RB, Bottaro S, Bussi G, Šponer J, Otyepka M, Banáš P: Computer Folding of RNA Tetraloops: Identification of Key Force Field Deficiencies. J. Chem. Theory Comput., 12(9), 4534–4548, 2016. (DOI)


  1. Dubecký M, Otyepková E, Lazar P, Karlický F, Petr M, Čépe K, Banáš P, Zbořil R, Otyepka M: Reactivity of Fluorographene: A Facile Way toward Graphene Derivatives. J. Phys. Chem. Letters, 6(8), 1430-1434, 2015. (DOI)
  2. Dubecký M, Walter NG, Šponer J, Otyepka M, Banáš P: Chemical Feasibility of the General Acid / Base Mechanism of glmS Ribozyme Self-Cleavage. Biopolymers, 103(10), 550–562, 2015. (DOI)
  3. Estarellas C, Otyepka M, Koča J, Banáš P, Krepl M, Šponer J: Molecular dynamic simulations of protein/RNA complexes: CRISPR/Csy4 endoribonuclease. Biochim. Biophys. Acta, Gen. Subj., 1850(5), 1072-1090, 2015. (DOI)
  4. Haldar S, Kührová P, Banáš P, Spiwok V, Šponer J, Hobza P, Otyepka M: Insights into Stability and Folding of GNRA and UNCG Tetraloops Revealed by Microsecond Molecular Dynamics and Well-Tempered Metadynamics. J. Chem. Theory Comput., 11(8), 3866-3877, 2015. (DOI)
  5. Havrila M, Zgarbová M, Jurečka P, Banáš P, Krepl M, Otyepka M, Šponer J: Microsecond-Scale MD Simulations of HIV-1 DIS Kissing-Loop Complexes Predict Bulged-In Conformation of the Bulged Bases and Reveal Interesting Differences Between Available Variants of the AMBER RNA Force Fields. J. Phys. Chem. B, 119, 15176−15190, 2015. (DOI)
  6. Karlický F, Otyepková E, Banáš P, Lazar P, Kocman M, Otyepka M: Interplay between Ethanol Adsorption to High-Energy Sites and Clustering on Graphene and Graphite Alters the Measured Isosteric Adsorption Enthalpies. J. Phys. Chem. C., 119(35), 20535-20543, 2015. (DOI)
  7. Krepl M, Havrila M, Stadlbauer P, Banáš P, Otyepka M, Pasulka J, Štefl R, Šponer J: Can We Execute Stable Microsecond-Scale Atomistic Simulations of Protein–RNA Complexes?. J. Chem Theory Comput., 11(3), 1220-1243, 2015. (DOI)
  8. Mlýnský V, Kührová P, Zgarbová M, Jurečka P, Walter NG, Otyepka M, Šponer J, Banáš P: Reactive Conformation of the Active Site in the Hairpin Ribozyme Achieved by Molecular Dynamics Simulations with $epsilon$/$zeta$ Force Field Reparametrizations. J. Phys. Chem. B., 119(11), 4220-4229, 2015. (DOI)
  9. Mlýnský V, Walter NG, Šponer J, Otyepka M, Banáš P: The role of an active site Mg 2+ in HDV ribozyme self-cleavage: insights from QM/MM calculations. Phys. Chem. Chem. Phys., 17(1), 670-679, 2015. (DOI)
  10. Sripathi KN, Banáš P, Réblová K, Šponer J, Otyepka M, Walter NG: Wobble pairs of the HDV ribozyme play specific roles in stabilization of active site dynamics. Phys. Chem. Chem. Phys., 17(8), 5887-5900, 2015. (DOI)
  11. Stadlbauer P, Kührová P, Banáš P, Koča J, Bussi G, Trantírek L, Otyepka M, Šponer J: Hairpins participating in folding of human telomeric sequence quadruplexes studied by standard and T-REMD simulations. Nucleic. Acids Res., 43(20), 9626-9644, 2015. (DOI)


  1. Kührová P, Otyepka M, Šponer J, Banáš P: Are Waters around RNA More than Just a Solvent? – An Insight from Molecular Dynamics Simulations. J. Chem. Theory Comput., 10(1), 401-411, 2014. (DOI)
  2. Lazar P, Otyepková E, Banáš P, Fargašová A, Šafářová K, Lapčík L, Pechoušek J, Zbořil R, Otyepka M: The nature of high surface energy sites in graphene and graphite. Carbon, 73, 448-453, 2014. (DOI)
  3. Mládek A, Banáš P, Jurečka P, Otyepka M, Zgarbová M, Šponer J: Energies and 2′-Hydroxyl Group Orientations of RNA Backbone Conformations. Benchmark CCSD(T)/CBS Database, Electronic Analysis, and Assessment of DFT Methods and MD Simulations. J. Chem. Theory Comput., 10(1), 463-480, 2014. (DOI)
  4. Mlýnský V, Banáš P, Šponer J, van der Kamp MW, Mulholland AJ, Otyepka M: Comparison of ab Initio, DFT, and Semiempirical QM/MM Approaches for Description of Catalytic Mechanism of Hairpin Ribozyme. J. Chem. Theory Comput., 10(4), 1608-1622, 2014. (DOI)
  5. Pravda L, Berka K, Svobodová Vařeková R, Sehnal D, Banáš P, Laskowski RA, Koča J, Otyepka M: Anatomy of enzyme channels. BMC Bioinf., 15(1), 379, 2014. (DOI)
  6. Šponer J, Banáš P, Jurečka P, Zgarbová M, Kührová P, Havrila M, Krepl M, Stadlbauer P, Otyepka M: Molecular Dynamics Simulations of Nucleic Acids. From Tetranucleotides to the Ribosome. J. Phys. Chem. Lett., 5(10), 1771-1782, 2014. (DOI)
  7. Sripathi KN, Tay WW, Banáš P, Otyepka M, Šponer J, Walter NG: Disparate HDV ribozyme crystal structures represent intermediates on a rugged free-energy landscape. RNA, 20(7), 1112-1128, 2014. (DOI)


  1. Krepl M, Otyepka M, Banáš P, Šponer J: Effect of Guanine to Inosine Substitution on Stability of Canonical DNA and RNA Duplexes: Molecular Dynamics Thermodynamics Integration Study. J. Phys. Chem. B, 117(6), 1872-1879, 2013. (DOI)
  2. Kührová P, Banáš P, Best RB, Šponer J, Otyepka M: Computer Folding of RNA Tetraloops? Are We There Yet?. J. Chem. Theory Comput., 9(4), 2115-2125, 2013. (DOI)
  3. Mládek A, Krepl M, Svozil D, Čech P, Otyepka M, Banáš P, Zgarbová M, Jurečka P, Šponer J: Benchmark quantum-chemical calculations on a complete set of rotameric families of the DNA sugar–phosphate backbone and their comparison with modern density functional theory. Phys. Chem. Chem. Phys., 15(19), 7295-7310, 2013. (DOI)
  4. Sehnal D, Svobodová Vařeková R, Berka K, Pravda L, Navrátilová V, Banáš P, Ionescu C, Otyepka M, Koča J: MOLE 2.0: advanced approach for analysis of biomacromolecular channels. J. Cheminf., 5(1), 1-39, 2013. (DOI)
  5. Šponer J, Šponer JE, Mládek A, Banáš P, Jurečka P, Otyepka M: How to understand quantum chemical computations on DNA and RNA systems? A practical guide for non-specialists. Methods, 64(1), 3-11, 2013. (DOI)
  6. Šponer J, Šponer JE, Mládek A, Jurečka P, Banáš P, Otyepka M: Nature and magnitude of aromatic base stacking in DNA and RNA: Quantum chemistry, molecular mechanics and experiment. Biopolymers, 99(12), 978–988, 2013. (DOI)


  1. Banáš P, Mládek A, Otyepka M, Zgarbová M, Jurečka P, Svozil D, Lankaš F, Šponer J: Can We Accurately Describe the Structure of Adenine Tracts in B-DNA? Reference Quantum-Chemical Computations Reveal Overstabilization of Stacking by Molecular Mechanics. J. Chem. Theory Comput., 8(7), 2448-2460, 2012. (DOI)
  2. Banáš P, Sklenovský P, Wedekind JE, Šponer J, Otyepka M: Molecular Mechanism of preQ 1 Riboswitch Action: A Molecular Dynamics Study. J. Phys. Chem. B, 116(42), 12721-12734, 2012. (DOI)
  3. Berka K, Hanák O, Sehnal D, Banáš P, Navrátilová V, Jaiswal D, Ionescu CM, Svobodová Vařekova R, Koča J, Otyepka M: MOLEonline 2.0: interactive web-based analysis of biomacromolecular channels. Nucleic Acids Res., 40(W1), W222-W227, 2012. (DOI)
  4. Beššeová I, Banáš P, Kührová P, Košinová P, Otyepka M, Šponer J: Simulations of A-RNA Duplexes. The Effect of Sequence, Solute Force Field, Water Model, and Salt Concentration. J. Phys. Chem. B, 116(33), 9899-9916, 2012. (DOI)
  5. Krepl M, Zgarbová M, Stadlbauer P, Otyepka M, Banáš P, Koča J, Cheatham TE, Jurečka P, Šponer J: Reference Simulations of Noncanonical Nucleic Acids with Different chi Variants of the AMBER Force Field: Quadruplex DNA, Quadruplex RNA, and Z-DNA. J. Chem. Theory Comput., 8(7), 2506-2520, 2012. (DOI)
  6. Šponer J, Mládek A, Šponer JE, Svozil D, Zgarbová M, Banáš P, Jurečka P, Otyepka M: The DNA and RNA sugar–phosphate backbone emerges as the key player. An overview of quantum-chemical, structural biology and simulation studies. Phys. Chem. Chem. Phys., 14(44), 15257-15277, 2012. (DOI)
  7. Šponer J, Otyepka M, Banáš P, Réblová K, Walter NG: Chapter 6. Molecular Dynamics Simulations of RNA Molecules. 129-155, 2012. (DOI)


  1. Mlýnský V, Banáš P, Walter NG, Šponer J, Otyepka M: QM/MM Studies of Hairpin Ribozyme Self-Cleavage Suggest the Feasibility of Multiple Competing Reaction Mechanisms. J. Phys. Chem. B, 115(47), 13911-13924, 2011. (DOI)
  2. Sklenovský P, Florová P, Banáš P, Réblová K, Lankaš F, Otyepka M, Šponer J: Understanding RNA Flexibility Using Explicit Solvent Simulations: The Ribosomal and Group I Intron Reverse Kink-Turn Motifs. J. Chem. Theory Comput., 7(9), 2963-2980, 2011. (DOI)
  3. Zgarbová M, Jurečka P, Banáš P, Otyepka M, Šponer JE, Leontis NB, Zirbel CL, Šponer J: Noncanonical Hydrogen Bonding in Nucleic Acids. Benchmark Evaluation of Key Base–Phosphate Interactions in Folded RNA Molecules Using Quantum-Chemical Calculations and Molecular Dynamics Simulations. J. Phys. Chem. A, 115(41), 11277-11292, 2011. (DOI)
  4. Zgarbová M, Otyepka M, Šponer J, Mládek A, Banáš P, Cheatham TE, Jurečka P: Refinement of the Cornell et al. Nucleic Acids Force Field Based on Reference Quantum Chemical Calculations of Glycosidic Torsion Profiles. J. Chem. Theory Comput., 7(9), 2886-2902, 2011. (DOI)


  1. Banáš P, Hollas D, Zgarbová M, Jurečka P, Orozco M, Cheatham TE, Šponer J, Otyepka M: Performance of Molecular Mechanics Force Fields for RNA Simulations: Stability of UUCG and GNRA Hairpins. J. Chem. Theory Comput., 6(12), 3836-3849, 2010. (DOI)
  2. Banáš P, Walter NG, Šponer J, Otyepka M: Protonation States of the Key Active Site Residues and Structural Dynamics of the glmS Riboswitch As Revealed by Molecular Dynamics. J. Phys. Chem. B, 114(26), 8701-8712, 2010. (DOI)
  3. Florová P, Sklenovský P, Banáš P, Otyepka M: Explicit Water Models Affect the Specific Solvation and Dynamics of Unfolded Peptides While the Conformational Behavior and Flexibility of Folded Peptides Remain Intact. J. Chem. Theory Comput., 6(11), 3569-3579, 2010. (DOI)
  4. Mládek A, Šponer JE, Jurečka P, Banáš P, Otyepka M, Svozil D, Šponer J: Conformational Energies of DNA Sugar−Phosphate Backbone: Reference QM Calculations and a Comparison with Density Functional Theory and Molecular Mechanics. J. Chem. Theory Comput., 6(12), 3817-3835, 2010. (DOI)
  5. Mlýnský V, Banáš P, Hollas D, Réblová K, Walter NG, Šponer J, Otyepka M: Extensive Molecular Dynamics Simulations Showing That Canonical G8 and Protonated A38H + Forms Are Most Consistent with Crystal Structures of Hairpin Ribozyme. J. Phys. Chem. B, 114(19), 6642-6652, 2010. (DOI)
  6. Šponer JE, Vázquez-Mayagoitia Á, Sumpter BG, Leszczynski J, Šponer J, Otyepka M, Banáš P, Fuentes-Cabrera M: Theoretical Studies on the Intermolecular Interactions of Potentially Primordial Base-Pair Analogues. Chem. Eur. J., 16(10), 3057-3065, 2010. (DOI)


  1. Banáš P, Jurečka P, Walter NG, Šponer J, Otyepka M: Theoretical studies of RNA catalysis: Hybrid QM/MM methods and their comparison with MD and QM. Methods, 49(2), 202-216, 2009. (DOI)
  2. Pavlová M, Klvana M, Prokop Z, Chaloupková R, Banáš P, Otyepka M, Wade RC, Tsuda M, Nagata Y, Damborský J: Redesigning dehalogenase access tunnels as a strategy for degrading an anthropogenic substrate. Nat. Chem. Biol., 5(10), 727-733, 2009. (DOI)


  1. Banáš P, Rulíšek L, Hánošová V, Svozil D, Walter NG, Šponer J, Otyepka M: General Base Catalysis for Cleavage by the Active-Site Cytosine of the Hepatitis Delta Virus Ribozyme: QM/MM Calculations Establish Chemical Feasibility.. J. Phys. Chem. B, 112(35), 11177-11187, 2008. (DOI)
  2. Sklenovský P, Banáš P, Otyepka M: Two C-terminal ankyrin repeats form the minimal stable unit of the ankyrin repeat protein p18INK4c. J. Mol. Model., 14(8), 747-759, 2008. (DOI)


  1. Damborský J, Petřek M, Banáš P, Otyepka M: Identification of tunnels in proteins, nucleic acids, inorganic materials and molecular ensembles. Biotechnol. J., 2(1), 62-67, 2007. (DOI)
  2. Otyepka M, Banáš P, Magistrato A, Carloni P, Damborský J: Second step of hydrolytic dehalogenation in haloalkane dehalogenase investigated by QM/MM methods. Proteins Struct. Funct. Bioinf., 70(3), 707-717, 2007. (DOI)


  1. Banáš P, Otyepka M, Jeřábek P, Petřek M, Damborský J: Mechanism of enhanced conversion of 1,2,3-trichloropropane by mutant haloalkane dehalogenase revealed by molecular modeling. J. Comput.-Aided Mol. Des., 20(6), 375-383, 2006. (DOI)
  2. Petřek M, Otyepka M, Banáš P, Košinová P, Koča J, Damborský J: CAVER: a new tool to explore routes from protein clefts, pockets and cavities. BMC Bioinf., 7(1), 316, 2006. (DOI)