2016: Workshop "50 years of neutron backscattering spectroscopy"
Protein Dynamical Transition from Backscattering Displacements
2015: Spurious Pressure Effects on Protein Dynamics
Influence of Pressure and Crowding on the Subnanosecond Dynamics of Globular Proteins,
by M. Erlkamp, J. Marion, N. Martinez, C. Czeslik, J. Peters and R. Winter
J.Phys.Chem B 119 4842(2015).
2014: Does a dry protein undergo a glass transition?
Does a dry protein undergo a glass transition by A. Frontzek, S. Strokov,
,J. Embs and S. Lushnikov
J.Phys.Chem B 118(11) 2791-2802(2014).
2012/3: Two step scenario of the protein dynamical transition
Change of caged dynamics of hydrated proteins by Capaccioli, Ngai, Ancherbak, Paciaroni,
J. Chem.Phys. 138 (2013) 235102.
Evidence of coexistence of change of caged dynamics.. by Capaccioli, Ngai, Paciaroni,
J.Phys. Chem. B 116 (2012) 1745.
Comment rejected by Editor of JPCB
2011: The RENS puzzle
Elastic incoherent neutron scattering operating by varying
instrumental energy resolution: Principle, simulations,
and experiments of the resolution elastic neutron
S. Magazu, F. Migliardo, A. Benedetto
Review of Scientific Instruments 82 (10), 105115 (2011)
Neutron scattering is an open access technique, which is provided by large scale
facilities such as the FRM 2 in Garching.
Inelastic neutron scattering yields information on fast molecular motions such as protein structural fluctuations and hydration
water on a pico to nano-second time scale comparable to MD simulations. To honor their work on MD simulations of proteins,
the Nobel Prize in Chemistry in 2013 was devoted to M. Karplus, M. Levitt and A. Warshel.
A common method to compare simulation and experiment involves hydrated proteins (low solvent signal) and elastic scattering experiments
One of the basic parameters is the molecular mean square displacement investigated versus temperature and instrumental resolution.
The latter defines the observation time scale of relevant molecular processes. At a particular onset temperature one observes
an "anharmonic enhancement" of motional amplitudes, suggesting a thermal softening of the elastic structural properties, often
denoted as the "protein dynamical transition" PDT . At more advanced stages of analysis, correlation times and the geometry of
molecular motions can be deduced.
Below we present a critical discussion of relevant papers of the field.
The figure compares published data of elastic protein mean square displacements (dx^2) versus temperature of D2O-hydrated myoglobin.
The various changes in the T-dependence of the displacements can be assigned to different molecular processes: CH3: side chain rotational transition become resolved. The transition assigned
to PDT denotes the protein dynamical transition, motions coupled to hydration water, depending on the degree hydration (red more, blue less water, green:
To perform meaningful experiments requires, besides understanding the technique (nuclear physics), a combined knowledge of
condensed matter physics, biophysics and molecular biology.
A typical "user" often does not have this kind of expertise.
Here I present a critical review of selected publications in historical order for pedagogical reasons.
Comments to: firstname.lastname@example.org
nearly identical: Magazu, Migliardo, Benedetto, Vertessy in Chemical Physics 424(2013)26: Protein dynamics and neutron scattering..
Protein dynamical transition at 110 K,
by C. Kim, M. Tate and S. Gruner PNAS 108, 20897 (2011)
2011: The Frauenfelder Mössbauer effect and the PDT
Mössbauer effect in proteins, Young, Frauenfelder, Fenimore, PRL(2011)107, 158102
2008: Elliptical protein phase diagrams
Pressure and temperature dependent protein stability by Widersich, Skerra, Köhler, Friedrich,
PNAS 105, 575 (2008)
2006: Instrumental resolution effects interpreted as a fragile-strong crossover
Observation of fragile to strong dynamic cross-over of protein hydration water by
S.H. Chen, L.Liu, E. Fratini, P. Bagliaoni, A. Faraone and E. Mamontov,
PNAS USA 103, 9012 (2006)
2004: Frauenfelders alpha/beta relaxation
Bulk solvent and hydration shell fluctuations by Fenimore, Frauenfelder, Mc Mahon, Young
PNAS USA (2004)101,14408
2003: Hydrogen Distributions
Hydrogen atoms in proteins, Engler, Ostermann, Nijmura, Parak, PNAS USA (2003)100,10243
2002: Slaving II
Solvent fluctuations dominate protein dynamics and function by Fenimore, Frauenfelder, Mc Mahon, Parak,
PNAS USA (2002)99,16047
2002: Confined water and the two simple explanation
A model for water motion in crystals of lysozyme based on an
incoherent quasi-elastic neutron scattering study by C.Bon, A.J. Dianoux, M. Ferrand and M.S. Lehmann,
Biophys. J. 83( 2002) 1578
The protein dynamical transition may have a simple explanantion
by M. R. Daniel, J. Finney and J. Smith, Faraday Discussion (2002) 122,163
2000: Protein force constants from elastic displacements?
How soft is a protein? A protein dynamics force constant measured by neutron scattering by J. Zaccai,
Science 288,1604( 2000)
1998: Dynamic labelling of different functional parts of BR
by V. Reat, H. Patzelt, M. Ferrand, C. Pfister, D. Oesterhelt, G. Zaccai PNAS 95(1998)4970
1998: Activity below the transition?
Enzyme Activity below the Protein Dynamical Transition at 220K by R. Daniel,
J.Smith, M. Ferrand, S. Hery, R. Dunn, J. Finney, Biophys. J. 75 (1998) 2504
1993: Melting of a frozen protein solution
Thermal motion and function of bacteriorhodopsin in purple membrane, effect of temperature and
hydration observed by neutron scattering by M. Ferrand, A. Dianoux, W. Petry an G. Zaccai,
PNAS 90, 9668 (1993)communicated by Hans Frauenfelder.
1992: Confined water (I):
Single particle dynamics of hydration water in protein, M.C. Bellissent-Funel,
J. Teixera, J.F. Bradley, S.H. Chen and L. Crespi, Physica B 181 &181, 740 (1992).
1991: Review Article on MD Simulation and Experiments
Protein Dynamics: comparison of simulations with inelastic neutron
scattering experiments, by J. Smith, Quat. Rev. Biophys.24 (1991), 227
1991: Frauenfelders Energy Landscape
The energy landscapes and motions in proteins, H. Frauenfelder, S. Sligar and P. Wolynes,
Science 254 (1991) 1598
1990: Vacuum simulation of a hydrated protein
Dynamics of myoglobin: comparison of simulation results with neutron scattering spectra,
by J. Smith, K. Kuczera and M. Karplus, PNAS USA (1990)87, 1601.
The temperature dependence of dynamics of hydrated myoglobin, comparison of force field calculations
with neutron scattering data by R. Loncharich and B. Brooks, J. Mol. Biol. (1990)215, 439,
1989: first spectral analysis of protein dynamics:
Dynamical transition of myoglobin revealed by inelastic neutron scattering, W. Doster, W. Petry and
S. Cusack, Nature 337,754(1989)
Internal dynamics of globular proteins, comparison of neutron scattering measurements and theoretical models
by J. Smith, K. Kuczera, B. Tidor, W. Doster, S.Cusack and M. Karplus, Physica B(1989) 156, 437.
1982: Ligand Binding to Hexokinase
Inelastic neutron scattering analysis of hexokinase dynamics and its modification on binding of
glucose by B. Jacrot, S. Cusack, A. Dianoux and D. Engelman, Nature 300 (1982)84
1980/1996: spurious oscillations of hydration water jump rate
Molecular dynamics of hydrated proteins, H. Middendorf, J. Randall and A. J. Leadbetter,
Phil. Trans. R. Soc. Lond.B. (1980) 290, 639. and Middendorf, Phys. B. 226, 113 (1996)