Publications

2020-present

• Exploring Conformational Landscapes Along Anharmonic Low-Frequency Vibrations, S. Mondal, M. A. Sauer and M. Heyden*, to be submitted.

• Model-Dependent Solvation of Intrinsically Disordered Proteins, S. Maiti, M. Heyden*, J Phys Chem B 127, 7220-7230 (2023).

• Frequency-Selective Anharmonic Mode Analysis of Thermally Excited Vibrations in Proteins, M. A. Sauer and M. Heyden*, J Chem Theory Comput 19, 5481-5490 (2023).

• Electric-field induced entropic effects in liquid water, V. Conti Nibali, S. Maiti, F. Saija, M. Heyden*, G. Cassone*, J Chem Phys, 158, 184501 (2023).

• Solvation Free Energy Arithmetics for Small Organic Molecules, A. Lazaric, V. Pattni, K. Fuegner, A. Ben-Naim and M. Heyden*, J Comput Chem 44, 1263-1277 (2023).

• Correlated Evolution of Low-Frequency Vibrations and Function in Enzymes, T. Modi, P. Campitelli, M. Heyden* and S. Ozkan*, J Phys Chem B 127, 616-622 (2023).

• A general method for chemogenetic control of peptide function, J. Shen, L. Geng, X. Li, C. Emery, K. Kroning, G. Shingles, K. Lee, M. Heyden, P. Li and W. Wang, Nat Methods, 20, 112,122 (2023).

• Vibrational density of states capture the role of dynamic allostery in protein evolution, T. Modi, M. Heyden* and S. Ozkan*, arXiv:2109.07004 (2022).

• Methods, systems, and computer readable media for analyzing simulated solvent-mediated molecular interactions, E. Manriquez-Sandoval and M. Heyden*, US Patent App Pub US2021/0398620 A1, App No 17/346,498 (2021).

• Solvent-Mediated Forces in Protein Dielectrophoresis, M. M. Waskasi, A. Lazaric and M. Heyden*, Electrophoresis 42, 2060-2069 (2021).

• Dissecting the Conformational Free Energy of a Small Peptide in Solution, T. N. Fajardo and M. Heyden*, J Phys Chem B 125, 4634-4644 (2021, Special Issue: Dor Ben-Amotz Festschrift).

• Protein flexibility reduces solvent-mediated friction barriers of ligand binding to a hydrophobic surface patch, C. Päslack, L.V. Schäfer and M. Heyden*, Phys Chem Chem Phys 23, 5665-5672 (2021).

• Dielectrophoresis of Proteins in Solution, M. Heyden and D. Matyushov, J Phys Chem B 124, 11634-11647 (2020).

• Molecular interpretation of the non-Newtonian viscoelastic behavior of liquid water at high frequencies, J. C. F. Schulz, A. Schlaich, M. Heyden, R. R. Netz, and J. Kappler, Phys Rev Fluids 5, 103301 (2020).

• Cooperativity and ion pairing in magnesium sulfate aqueous solutions from the dilute regime to the solubility limit, F. Sebastiani, A. Vila Verde, M. Heyden, G. Schwaab, and M. Havenith, Phys Chem Chem Phys 22, 12140-12153 (2020).

• Wrapping up hydrophobic hydration – Locality matters, V. Conti-Nibali, S. Pezzotti, F. Sebastiani, D. R. Galimberti, G. Schwaab, M. Heyden*, M.-P. Gaigeot*, and M. Havenith*, J Phys Chem Lett 11, 4809-4816 (2020).

2010-2019

• Pressure Effects on Protein Hydration Water Thermodynamics, V. Pattni and M. Heyden*, J Phys Chem B 123, 6014-6022 (2019, Special Issue: Hai-Lung Dai Festschrift).

• 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).

• 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).

• 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).

• Heterogeneity of water structure and dynamics at the protein-water interface, M. Heyden*, J Chem Phys 150, 094701 (2019, Special Issue: Nonlinear Spectroscopy and Interfacial Structure and Dynamics, featured).

• 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).

• Structural relaxation 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).

• Disassembling solvation free energies into local contributions – Toward a microscopic understanding of solvation processes, M. Heyden*, WIREs Comput Mol Sci 9, e1390 (2018).

• Macromolecular crowding effects in flexible polymer solutions, B. B. Majumdar, S. Ebbinghaus and M. Heyden*, J Theor Comput Chem 17, 1480006 (2018, Special Issue: Advanced Molecular Simulations).

• 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 Commun 9, 311 (2018).

• 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, cover article).

• Pressure effects on collective density fluctuations in water and protein solutions, D. Russo*, A. Filabozzi, A. Laloni and M. Heyden*, Proc Natl Acad Sci USA, 114, 11410-11415 (2017).

• 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).

• 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).

• 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).

• 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).

• Multi-conformation Monte Carlo: A method for introducing flexibility in efficient simulations of many-protein systems, V. Prytkova1, M. Heyden1, D. Khago, J. A. Freites, C. T. Butts, R. W. Martin and D. J. Tobias, J Phys Chem B 120, 8115-8126 (2016).

• “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).

• 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).

• Anomalous behavior 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).

• Curvature dependence of hydrophobic hydration dynamics, R. G. Weiss, M. Heyden and J. Dzubiella, Phys Rev Lett 114, 187802 (2015).

• 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).

• 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).

• Resolving anisotropic distributions of correlated vibrations in protein hydration water, M. Heyden*, J Chem Phys 141, 22D509 (2014, Special Issue: Chemical Physics of Biological Water).

• 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).

• Spatial dependence of protein-water collective hydrogen-bond dynamics, M. Heyden* and D. J. Tobias*, Phys Rev Lett 111, 218101 (2013).

• 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).

• Terahertz absorption of dilute aqueous solutions, M. Heyden, D. J. Tobias and D. V. Matyushov, J Chem Phys 137, 235103 (2012).

• 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).

• 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).

• 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).

• 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).

• 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).

• Correlated structural kinetics and retarded solvent dynamics at the metalloprotease active site, M. Grossman1, B. Born1, M. Heyden1, D. Tworowski, G.B. Fields, I. Sagi and M. Havenith, Nat Struct Mol Biol 18, 1102-1108 (2011).

2000-2010

• Combining THz spectroscopy and MD simulations to study protein-hydration coupling, M. Heyden and M. Havenith, Methods 52, 74-83 (2010).

• 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).

• 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).

• 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).

• 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).

• 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).

• 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).

• 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).