Publications

Export 809 results:
Author Title [ Type(Asc)] Year
Journal Article
Murail S, Vasiliu T, Neamtu A, Barboiu M, Sterpone F, Baaden M.  2018.  Water permeation across artificial I-quartet membrane channels: from structure to disorder.. Faraday Discuss. 209:125-148.
Brovchenko I, Krukau A, Oleinikova A, Mazur AK.  2006.  Water percolation governs polymorphic transitions and conductivity of DNA. Phys. Rev. Lett.. 97:137801.
Laage D, Stirnemann G, Sterpone F, Hynes JT.  2012.  Water Jump Reorientation: From Theoretical Prediction to Experimental Observation. Acc. Chem. Res.. 45:53–62.
Laage D, Stirnemann G, Hynes JT.  2012.  Water jump reorientation and ultrafast vibrational spectroscopy. J. Photochem. Photobiol. A. 234:75–82.
Sterpone F, Stirnemann G, Hynes JT, Laage D.  2010.  Water hydrogen-bond dynamics around amino acids: the key role of hydrophilic hydrogen-bond acceptor groups. J. Phys. Chem. B. 114:2083–9.
Stirnemann G, Hynes JT, Laage D.  2010.  Water hydrogen bond dynamics in aqueous solutions of amphiphiles. J. Phys. Chem. B. 114:3052–3059.
Stirnemann G, Jungwirth P, Laage D.  2018.  Water dynamics in concentrated electrolytes: Local ion effect on hydrogen-bond jumps rather than collective coupling to ion clusters. Proc Natl Acad Sci U S A. 115:E4953-E4954.
Zhang Y, Stirnemann G, Hynes JT, Laage D.  2020.  Water dynamics at electrified graphene interfaces: a jump model perspective. Phys Chem Chem Phys.
Bellissent-Funel M-C., Hassanali A., Havenith M., Henchman R., Pohl P., Sterpone F, van der Spoel D., Xu Y., Garcia A.E.  2016.  Water Determines the Structure and Dynamics of Proteins. Chem. Rev.. 116:7673–7697.
Brovchenko I, Krukau A, Oleinikova A, Mazur AK.  2007.  Water clustering and percolation in low hydration DNA shells. J. Phys. Chem. B. 111:3258–3266.
Sterpone F, Bertonati C, Briganti G, Melchionna S.  2010.  Water around thermophilic proteins: the role of charged and apolar atoms. J Phys: Cond Matt. 22:284113.
Garnier C, Briki F, Nedelec B, Le Pogamp P, Dogan A, Rioux-Leclercq N, Goude R, Beugnet C, Martin L, Delpech M et al..  2017.  VLITL is a major cross-β-sheet signal for fibrinogen Aα-chain frameshift variants.. Blood. 130(25):2799-2807.
Valleix S., Derreumaux P, Garnier C., Briki F., Boimard M., Doucet J., Rioux-Leclercq N., Martin L., Grateau G., Delpech M. et al..  2010.  The VLITL aggregation-prone motif might trigger amyloid fibril formation of fibrinogen A alpha-chain frameshift variants in vivo. Amyloid-journal of Protein Folding Disorders. 17:96–97.
Martinez X, Chavent M, Baaden M.  2020.  Visualizing protein structures - tools and trends.. Biochem Soc Trans.
Laureanti J, Brandi J, Offor E, Engel D, Rallo R, Ginovska B, Martinez X, Baaden M, Baker NA.  2020.  Visualizing biomolecular electrostatics in virtual reality with UnityMol-APBS.. Protein Sci. 29(1):237-246.
Baaden M.  2019.  Visualizing Biological Membrane Organization and Dynamics.. J Mol Biol. 431(10):1889-1919.
Kozlikova B., Krone M., Falk M., Lindow N., Baaden M, Baum D., Viola I., Parulek J., Hege H.-C..  2016.  Visualization of Biomolecular Structures: State of the Art Revisited. Comput. Graphics Forum.
Kozlikova B., Krone M., Falk M., Lindow N., Baaden M, Baum D., Viola I., Parulek J., Hege H.-C..  2017.  Visualization of Biomolecular Structures: State of the Art Revisited: Visualization of Biomolecular Structures. Computer Graphics Forum. 36:178–204.
Krone M., Kozlikova B., Lindow N., Baaden M, Baum D., Parulek J., Hege H.-C., Viola I..  2016.  Visual Analysis of Biomolecular Cavities: State of the Art. Comput. Graphics Forum. 35:527–551.
Derreumaux P, VERGOTEN G, LAGANT P.  1990.  A VIBRATIONAL MOLECULAR-FORCE FIELD OF MODEL COMPOUNDS WITH BIOLOGICAL INTEREST .1. HARMONIC DYNAMICS OF CRYSTALLINE UREA AT 123-K. J. Comput. Chem.. 11:560–568.
Dauchez M, Derreumaux P, VERGOTEN G.  1993.  VIBRATIONAL MOLECULAR-FORCE FIELD OF MODEL COMPOUNDS WITH BIOLOGIC INTEREST .2. HARMONIC DYNAMICS OF BOTH ANOMERS OF GLUCOSE IN THE CRYSTALLINE STATE. J. Comput. Chem.. 14:263–277.
Dauchez M, Derreumaux P, LAGANT P, VERGOTEN G.  1995.  A VIBRATIONAL MOLECULAR-FORCE FIELD OF MODEL COMPOUNDS WITH BIOLOGICAL INTEREST .4. PARAMETERS FOR THE DIFFERENT GLYCOSIDIC LINKAGES OF OLIGOSACCHARIDES. J. Comput. Chem.. 16:188–199.
WILSON K.J, Derreumaux P, VERGOTEN G., Peticolas W.L.  1988.  Uv Resonance Raman-spectra and Solution State Conformations of Cholinergic Neurotransmitters. Biophys. J.. 53:A287-A287.
Fiorin G, Klein ML, Hénin J.  2013.  Using collective variables to drive molecular dynamics simulations. Mol. Phys.. 111:3345–3362.
LAGANT P, Derreumaux P, VERGOTEN G, PETICOLAS W.  1991.  THE USE OF ULTRAVIOLET RESONANCE RAMAN INTENSITIES TO TEST PROPOSED MOLECULAR-FORCE FIELDS FOR NUCLEIC-ACID BASES. J. Comput. Chem.. 12:731–741.

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