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Matthias Heyden

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School of Molecular Sciences
Assistant Professor
Faculty, TEMPE Campus, Mailcode 1604
Center for Biological Physics
Assistant Professor
Faculty, TEMPE Campus, Mailcode 1604
Biography: 

Matthias Heyden joined ASU's School of Molecular Sciences in 2017. Prior appointments include a research group leader position at the Max-Planck-Institut für Kohlenforschung and the Cluster of Excellence RESOLV, and as a postdoctoral researcher at the University of California, Irvine. 

His group uses computer simulations to gain atomistic insights into molecular systems. A main focus of this work is to understand the process of solvation of small solutes (ions, alcohols and metabolites) up to large biopolymers (proteins and nucleic acids). Another avenue of his research is in the analysis of correlated vibrational motion in biomolecular liquids, which provide rich information on the propagation of energy and local density fluctuations within the system (i.e. sound propagation). These simulations can be compared to coherent scattering experiments with neutrons or x-rays, but the computer models allow further to isolate the correlations between specific components of the system and to follow time- and space correlations of atomic vibrations with spatial resolution. This provides entirely new insights into the dynamic coupling of low-frequency intermolecular vibrations in liquids and between biomolecules and their surrounding solvent. In addition, the Heyden lab develops novel methods to simulate biomolecular solutions on a large scale including 100s to 1000s of flexible proteins or polymers. These approaches provide insights into the complex interactions between biomolecules in realistic, crowded environments resembling the interior of living cells.

CV
Binary Data Curriculum Vitae
Education: 
  • Dr. rer. nat. (summa cum laude), Ruhr-Universität Bochum, Germany 2010
  • B. Sc. Biochemistry, Ruhr-University Bochum, Germany 2004
Images
Protein Hydration Shell

Correlation of Protein-Water Vibrations

Low-frequency (terahertz) vibrations of proteins propagate through the hydrogen bond network of the surrounding hydration water
Protein Solvation Entropy

Spatial decomposition of Solvation Entropies

Atomistic simulations allow us to decompose and analyze local contributions to the solvation free energy of proteins and other biomolecules
Hydration Water Hydrogen Bond Network

Protein Hydration Water Hydrogen Bond Network

Water forms extended networks of hydrogen bonds in the bulk liquid and in the environment of solvated biomolecules. The water hydrogen bond network features vibrations at terahertz frequencies, which are influenced by low-frequency vibrations of solvated molecules.
Simulations of Polymer Solutions

Simulations of Flexible Polymers

Novel simulation techniques allow us to study complex molecular systems of interacting flexible polymers at low computational cost. This enables studies of the properties of highly crowded molecular environments and of molecular crowding effects on the relative stability of distinct conformational states.
Molecular Dynamics Timescales

Timescales accessible to Molecular Dynamics Simulations

Atomistic molecular dynamics simulations provide information on complex molecular systems at a variety of timescales, which are characteristic for distinct processes: vibrations, relaxations, diffusion, conformational dynamics
Microscopic Insights from ab initio Molecular Dynamics

Microscopic Insights from ab initio Molecular Dynamics

Simulations based on accurate physical concepts, such as ab initio molecular dynamics, allow for detailed insights into the microscopic properties of liquids and molecular assemblies.
Research Website: 
https://isearch.asu.edu/profile/3160407
Google Scholar: 
Google Scholar Profile
Research Interests: 

We use computer simulations to gain atomistic insights into molecular systems. A main focus of our work is to understand the process of solvation of small solutes (ions, alcohols and metabolites) up to large biopolymers (proteins and nucleic acids). Changes in the solvation free energy contribute to the thermodynamic driving force of biomolecular processes and to kinetic barriers that determine kinetics. This is particularly the case for molecular binding events between ligands and their target molecules, the aggregation of proteins and enzymatic catalysis. In order to understand these processes more deeply and to allow for accurate predictions in the future, we develop novel techniques to spatially resolve local contributions to the solvation enthalpy and entropy of a molecule from molecular dynamics simulations and follow their evolution during a reaction.

Our work also inlcudes the analysis of correlated vibrational motion in biomolecular liquids, which provide rich information on the propagation of energy and local density fluctuations within the system (i.e. sound propagation). Our simulations can be compared to coherent scattering experiments with neutrons or x-rays, but the computer models allow further to isolate the correlations between specific components of the system and to follow time- and space correlations of atomic vibrations with spatial resolution. This provides entirely new insights into the dynamic coupling of low-frequency intermolecular vibrations in liquids and between biomolecules and their surrounding solvent.

In addition, we develop novel methods to simulate biomolecular solutions on a large scale including 100's to 1000's of flexible proteins or polymers. In these simulations the solvent is described implicitly and intramolecular degrees of freedom are approximated by finite-size conformational ensembles. However, we use information from all-atom simulations with explicit solvent molecules to maximize the accuracy of such simulations. These approaches provide us with insights into the complex interactions between biomolecules in realistic, crowded environments resembling the interior of living cells.

Publications: 
  1. Cooperativity and ion pairing in magnesium sulfate aqueous solutions from the dilute regime to the solubility limit.  Federico Sebastiani, Ana Vila Verde, Matthias Heyden, Gerhard Schwaab, Martina Havenith.  Physical Chemistry Chemical Physics 22, 21, 12140-12153 (2020).
  2. Modeling Liquid-Liquid Phase Separations of Intrinsically Disordered Proteins on the Micrometer-Scale.  Viren Pattni, Sara M. Vaiana, Giovanna Ghirlanda, Matthias Heyden.  Biophysical Journal 118, 3, 541A-541A (2020).
  3. Exploring the diversity of local hydration water environments; M. Heyden, Abstracts of Papers of the Chemical Society 258 (2019).
  4. Solvation thermodynamics of intrinsically disordered proteins (IDP); S. Maiti, M. Heyden.  Abstracts of Papers of the American Chemical Society 258 (2019).
  5. Pressure effects on protein hydration water thermodynamics; V. Pattni and M. Heyden, J Phys Chem B 123, 6014-6022 (2019).
  6. Hydration-mediated stiffening of collective membrane dynamics by cholesterol; C. Päslack, J. C. Smith, M. Heyden and L. V. Schäfer; Phys Chem Chem Phys 21, 10370-10376 (2019).
  7. Atomistic characterization of collective protein-water-membrane dynamics; C. Päslack, L. V. Schäfer and M. Heyden; Phys Chem Chem Phys 21, 15958-15965 (2019, inside back cover).
  8. Stability effect of quinary interactions reversed by single point mutations; D. Gnutt, S. Timr, J. Ahlers, B. König, E. Manderfeld, M. Heyden, F. Sterpone and S. Ebbinghaus; J Am Chem Soc 141, 4660-4669 (2019).
  9. Heterogeneity of water structure and dynamics at the protein-water interface; M. Heyden; J Chem Phys 150, 094701 (2019).
  10. The role of conformational flexibility in Monte Carlo simulations of many-protein systems; B. B. Majumdar, V. Prytkova, E. K. Wong, J. A. Freites, D. J. Tobias and M. Heyden; J Chem Theory Comput 15, 1399-1408 (2019).
  11. Structural relxation processes and collective dynamics of water in biomolecular environments; S. Capponi*, S. H. White, D. J. Tobias and M. Heyden*; J Phys Chem B 129, 480-486 (2019).
  12. Disassembling solvation free energies into local contributions ─ Toward a microscopic understanding of solvation processes; M. Heyden; WIREs Comput Mol Sci, e1390 (2018).
  13. Macromolecular crowding effects in flexible polymer solutions; B. Majumdar, S. Ebbinghaus and M. Heyden; J Theor Comput Chem 17, 1840006 (2018).
  14. Orientation of non-spherical protonated water clusters revealed by infrared absorption dichroism; J. O. Daldrop, M. Saita, M. Heyden, V. A. Lorenz-Fonfria, J. Heberle and R. R. Netz; Nat Comm 9, 311 (2018). 
  15. Spatially heterogeneous surface water diffusivity around structured protein surfaces at equilibrium; R. Barnes, S. Sun, Y. Fichou, F. W. Dahlquist, M. Heyden and S. Han; J Am Chem Soc 139, 17890-17901 (2017).
  16. Pressure confinement effects on water collective density fluctuations; D. Russo*, A. Filabozzi, A. Laloni and M. Heyden*; Proc Natl Acad Sci USA 114, 11410-11415 (2017).
  17. Solvent entropy contributions to catalytic activity in designed and optimized Kemp eliminases; S. Belsare, V. Pattni, M. Heyden* and T. Head-Gordon*; J Phys Chem B 122, 5300-5307 (2017).
  18. Signatures of solvation thermodynamics in spectra of intermolecular vibrations; R. A. X. Persson, V. Pattni, A. Singh, S. M. Kast and M. Heyden; J Chem Theory Comput 13, 4467-4481 (2017).
  19. Distinct protein hydration water species defined by spatially resolved spectra of intermolecular vibrations; V. Pattni, T. Vasilevskaya, W. Thiel and M. Heyden; J Phys Chem B 121, 7431-7442 (2017, cover article).
  20. Hydration dynamics of a peripheral membrane protein; O. Fisette, C. Päslack, R. Barnes, J. Isas, R. Langen, M. Heyden, S. Han and L. Schäfer; J Am Chem Soc 138, 11526-11535 (2016).
  21. Multi-conformation Monte Carlo: A method for introducing flexibility in efficient simulations of many-protein systems; V. Prytkova*, M. Heyden*, D. Khago, J. A. Freites, C. T. Butts, R. W. Martin, and D. J. Tobias; J Phys Chem B 120, 8115-8126 (2016).
  22. “Bind and Crawl” Association mechanism of Leishmania major peroxidase and cytochrome c revealed by Brownian and molecular dynamics simulations; J. B. Fields, S. A. Hollingsworth, G. Chreifi, M. Heyden, A. P. Arce, H. I. Magaña-Garcia, T. L. Poulos, and D J. Tobias; Biochemistry 54, 7272-7282 (2015).
  23. Molecular dynamics simulations of a powder model of the intrinsically disordered protein tau; Y. Fichou, M. Heyden, G. Zachaï, M. Weik and D. J. Tobias; J Phys Chem B 119, 12580-12589 (2015).
  24. Anomalous behaviour of water inside the SecY translocon; S. Capponi, M. Heyden, A.-N. Bondar, D. J. Tobias and S. H. White; Proc Natl Acad Sci USA 112, 9016-9021 (2015).
  25. Curvature dependence of hydrophobic hydration dynamics; R. G. Weiss, M. Heyden and J. Dzubiella; Phys Rev Lett 114, 187802 (2015).
  26. Translational diffusion of hydration water correlates with functional motions in folded and intrinsically disordered proteins; G. Schiro, Y. Fichou, F.-X. Gallat, K. Wood, F. Gabel, M. Moulin, M. Härtlein, M. Heyden, J.-P. Colletier, A. Orecchini, A. Paciaroni, J. Wuttke, D. J. Tobias and M. Weik; Nat Commun 6, 6490 (2015).
  27. Excluded volume effects in living cells; D. Gnutt, M. Gao, O. Brylski, M. Heyden and S. Ebbinghaus; Angew Chem Int Ed 54, 2548-2551 (2015, inside back cover).
  28. Resolving anisotropic distributions of correlated vibrations in protein hydration water; M. Heyden; J Chem Phys 141, 22D509 (2014).
  29. Comment on ‘Hydration and mobility of trehalose in aqueous solution’; M. Heyden, G. Schwaab and M. Havenith; J Phys Chem B 118, 10802-10805 (2014).
  30. Spatial dependence of protein-water collective hydrogen-bond dynamics; M. Heyden and D. J. Tobias; Phys Rev Lett 111, 218101 (2013).
  31. Allosteric mechanism of water channel gating by Ca2+/calmodulin; S. L. Reichow, D. M. Clemens, J. A. Freites, K. L. Németh-Cahalan, M. Heyden, D. J. Tobias, J. E. Hall and T. Gonen; Nat Struct Mol Biol 20, 1085-1092 (2013).
  32. Terahertz absorption of dilute aqueous solutions; M. Heyden, D. J. Tobias and D. V. Matyushov; J Chem Phys 137, 235103 (2012).
  33. Understanding the origins of dipolar couplings and correlated motion in the vibrational spectrum of water; M. Heyden, J. Sun, H. Forbert, G. Mathias, M. Havenith and D. Marx; J Phys Chem Lett 3, 2135–2140 (2012).
  34. Assembly and stability of α-helical membrane proteins; M. Heyden, J. A. Freites, M. B. Ulmschneider, S. H. White and D. J. Tobias; Soft Matter 8, 7742-7752 (2012).
  35. Hot and crowded: New insights into the dynamics of thermophilic enzymes from multiscale modeling; M. Heyden and D. J. Tobias; Biophys J 101, 2553-2553 (2011).
  36. Watching the low-frequency motions in aqueous salt solutions: The terahertz vibrational signatures of hydrated ions; S. Funkner, G. Niehues, D. A. Schmidt, M. Heyden, G. Schwaab, K. M. Callahan, D. J. Tobias and M. Havenith; J Am Chem Soc 134, 1030-1035 (2011).
  37. Exploring hydrophobicity by THz absorption spectroscopy of solvated amino acids; G. Niehues, M. Heyden, D. A. Schmidt and M. Havenith; Faraday Disc 150, 193-207 (2011).
  38. Correlated structural kinetics and retarded solvent dynamics at the metalloprotease active site; M. Grossman*, B. Born*, M. Heyden*, D. Tworowski, G.B. Fields, I. Sagi and M. Havenith; Nat Struct Mol Biol 18, 1102-1108 (2011).
  39. Combining THz spectroscopy and MD simulations to study protein-hydration coupling; M. Heyden and M. Havenith; Methods 52, 74-83 (2010).
  40. Dissecting the THz spectrum of liquid water from first principles via correlations in time and space; M. Heyden, J. Sun, S. Funkner, H. Forbert, G. Mathias, M. Havenith and D. Marx; Proc Natl Acad Sci USA 107, 12068-12073 (2010).
  41. Characterization of interfacial water in MOF-5 (Zn4(O)(BDC)3) ─ A combined spectroscopic and theoretical study; K. Schröck, F. Schröder, M. Heyden, R. A. Fischer and M. Havenith; Phys Chem Chem Phys 10, 4732-4739 (2008).
  42. Long-range influence of carbohydrates on the solvation dynamics of water ─ Answers from terahertz absorption measurements and molecular modeling simulations; M. Heyden, E. Bründermann, U. Heugen, G. Niehues, D. M. Leitner and M. Havenith; J Am Chem Soc 130, 5773-5779 (2008).
  43. Protein sequence- and pH-dependent hydration probed by terahertz spectroscopy; S. Ebbinghaus, S. J. Kim, M. Heyden, X. Yu, M. Gruebele, D. M. Leitner and M. Havenith; J Am Chem Soc 130, 2374-2375 (2008).
  44. An extended dynamical hydration shell around proteins; S. Ebbinghaus, S. J. Kim, M. Heyden, X. Yu, U. Heugen, M. Gruebele, D. M. Leitner and M. Havenith; Proc Natl Acad Sci USA 104, 20749-20752 (2007).
  45. Solute-induced retardation of water dynamics probed directly by terahertz spectroscopy; U. Heugen, G. Schwaab, E. Bründermann, M. Heyden, X. Yu, D. M. Leitner and M. Havenith; Proc Natl Acad Sci USA 103, 12301-12306 (2006).
  46. Terahertz time-domain spectroscopy as a new tool for the characterization of dust forming plasmas; S. Ebbinghaus, K. Schröck, J. C. Schauer, E. Bründermann, M. Heyden, G. Schwaab, M. Böke, J. Winter, M. Tani and M. Havenith; Plasma Sources Sci Technol 15, 72-77 (2006).
Spring 2021
Course NumberCourse Title
BCH 341Physical Chem with Bio Focus
Fall 2020
Course NumberCourse Title
BCH 341Physical Chem with Bio Focus
Spring 2020
Course NumberCourse Title
BCH 341Physical Chem with Bio Focus
Fall 2019
Course NumberCourse Title
CHM 598Special Topics
Fall 2018
Course NumberCourse Title
BCH 341Physical Chem with Bio Focus
Spring 2018
Course NumberCourse Title
BCH 341Physical Chem with Bio Focus
Professional Associations: 

American Chemical Society

Biophysical Society

American Physical Society

American Association for the Advancement of Science

Service: 
  • co-Chair of the TSRC Workshop on Water Structure, Dynamics and Thermodynamics in Biology 2019, Telluride, CO, USA
  • Faculty Advisor: Biophest 2019, Tempe, AZ, USA
  • co-Chair of the TSRC Workshop on Protein Dynamics 2018, Les Houches, France
  • Speaker of the Early Career researchers of the Cluster of Excellence RESOLV (2014-2017)
  • Chair of the Gordeon Research Seminar Water & Aqueous Solutions 2014, Holderness, NH, USA
Expertise Areas: 
Molecular Biophysics
Physical Chemistry
Soft Matter Physics
Modeling and Simulation