by Wolfgang Doster
Many publications in "biomolecular neutron scattering" deduce structural motions
from the narrow elastic part of the spectrum near zero frequency, instead of studying the full energy window.
Moreover, some of these publications focus on the narrow range near zero momentum exchange
to derive mean square displacements,
assuming the Gaussian approximation. Such a restricted approach produces
fast results due to a high elastic intensity, which is deceptively simple to analyse in analogy to low angle scattering,
but facilitates questionable interpretations. A critical analysis of this approach
was given in Doster et al. JCP 2013, ref.
To supress such critizism, a powerful citation cartel was established around 2001 by H. Frauenfelder and J. Zaccai,
which is still active.
I was told, that my work will no longer be cited, which is well documented in the literature.
This applies to the "inner circle", according to Research Gate I still got 4700 citations.
The suppression of critical voices led to a flood of HF "supported" publications and a dramatic decline
in scientific quality: Biomolecular neutron scattering was shaped to advertise energy
landscapes and motional heterogeneity.
In his most recent PNAS papers Frauenfelder even launched an attack on basic Van Hove scattering theory to promote his model.
Below I present critical comments to selected publications with obvious scientific errors:
The fairy tale, that the "protein dynamical transition" reflects a change in the protein force constants
and resilence even recieved a neutron prize in 2013.
I emphasize, that this web site reflects my personal view, which could be wrong, unjust or incomplete. It ignores the 'numerous'
regular, high quality papers in the field. In my view, the combination of Smith dynamical heterogeneity, Zaccai force constants
and Frauenfelder energy landscapes stand in the way of a molecular understandig of protein dynamics
based on neutron scattering
and simulation. It is not the errors that strike me, it is their persistence.
Comments to: email@example.com
2018: Are proteins dynamically heterogeneous?
Neutron scattering analysis of hydrogen displacement distributions
peer reviewed research article by Wolfgang Doster, Int. Journ. Mol. and Math. Physics, Vol. 2 (1) 1-14 (2018).
2017: The role of momentum transfer during incoherent neutron scattering is explained
by the energy landscape model
by H. Frauenfelder, R.D. Young, P.W. Fenimore PNAS vol 114, 5130(2017).
the Frauenfelder zero Q elastic scattering effect reflects multiple scattering
and not the energy landscape
2015: Motional Displacement in Proteins, origin of wavevector-dependent values
by D. Vural, L. Hong, J. Smith, H. R. Glyde,
Phys.Rev. E. 91 052705(2015).
A more recent version was published by the same authors in Biophys. J. 114, 2397, 2018,
Determination of dynamical heterogeneity of proteins from dynamic neutron scattering
2015: 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: Wave mechanical model of incoherent quasielastic neutron scattering
in complex systems
by Hans Frauenfelder, Paul Fenimore and Robert Young,
PNAS , 111, 12764 (2014).
Wuttke: No case against scattering theory, PNAS Letter
2014: 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).
(The Freeze Drying Glass Transition in Dry Proteins)
2013: Dynamics and Free Energy Landscape of Proteins, explored with the Mössbauer effect
and quasi-elastic neutron scattering by Frauenfelder, Young and Fenimore, J. Phys. Chem. 117 13301 (2013)
(The Mössbauer Model of Quasi-elastic Neutron Scattering)
2012/2013: Change of caged dynamics of hydrated proteins by Capaccioli, Ngai, Ancherbak, Paciaroni,
J. Chem.Phys. 138 (2013) 235102.
Comment Two step scenario of the protein dynamical transition
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)
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: Neutron Hydrogen Displacement Distribution in Myoglobin
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)
Sept. 5th, 2018