Now showing items 1-9 of 9

    • A continuous mixture of two different dimers in liquid water 

      Pardo Soto, Luis Carlos; Henao Aristizábal, Andrés; Busch, Sebastian; Guàrdia Manuel, Elvira; Tamarit Mur, José Luis (2014-01-01)
      Article
      Restricted access - publisher's policy
      It is hitherto thought that liquid water is composed of tetrahedrally coordinated molecules with an asymmetric interaction of the central molecule with neighboring molecules. Kuhne et al., Nat. Commun., 2013, 4, 1450 ...
    • A robust comparison of dynamical scenarios in a glass-forming liquid 

      Vispa, Alessandro; Busch, Sebastian; Tamarit Mur, José Luis; Unruh, Tobias; Fernandez-Alonso, Felix; Pardo Soto, Luis Carlos (2016-02-07)
      Article
      Open Access
      We use Bayesian inference methods to provide fresh insights into the sub-nanosecond dynamics of glycerol, a prototypical glass-forming liquid. To this end, quasielastic neutron scattering data as a function of temperature ...
    • Amphipathic solvation of indole: implications for the role of tryptophan in membrane proteins 

      Johnston, Andrew J; Zhang, Yapei; Busch, Sebastian; Pardo Soto, Luis Carlos; Imberti, Silvia; McLain, Sylvia E. (2015-05-14)
      Article
      Open Access
      The microscopic structure of the tryptophan side chain, indole, in an amphiphilic environment has been investigated using a combination of neutron diffraction measurements and simulations in solution. The results show that ...
    • Microscopic dynamics of glycerol: a QENS study 

      Rovira Esteva, Muriel; Vispa, Alessandro; Ruíz Martín, María Dolores; Busch, Sebastian; Unruh, T.; Pardo Soto, Luis Carlos; Tamarit Mur, José Luis (Institute of Physics (IOP), 2014-01-09)
      Article
      Open Access
      We report on a quasielastic incoherent neutron scattering (QENS) experiment onliquid glycerol. QENS data were collected at thetemperature T=380 K and witharesolution(FWHM)R=55µeV.The analysis of the quasielastic signal ...
    • On the atomic structure of cocaine in solution 

      Johnston, Andrew J; Busch, Sebastian; Pardo Soto, Luis Carlos; Callear, Samantha K.; Biggin, Philip C.; McLain, Sylvia E. (2016)
      Article
      Open Access
      Cocaine is an amphiphilic drug which has the ability to cross the blood–brain barrier (BBB). Here, a combination of neutron diffraction and computation has been used to investigate the atomic scale structure of cocaine in ...
    • On the microscopic origin of the cryoprotective effect in lysine solutions 

      Henao, Andrés; Ruiz Tabbia, Guadalupe Natalia; Steinke, Nicola; Cerveny Murcia, Silvina; Macovez, Roberto; Busch, Sebastian; McLain, Sylvia E.; Lorenz, Christian D.; Pardo Soto, Luis Carlos (2020-04-07)
      Article
      Open Access
      The amino acid lysine has been shown to prevent water crystallization at low temperatures in saturated aqueous solutions [S. Cerveny and J. Swenson, Phys. Chem. Chem. Phys., 2014, 16, 22382–22390]. Here, we investigate two ...
    • On the structure of water and chloride ion interactions with a peptide backbone in solution 

      Busch, Sebastian; Pardo Soto, Luis Carlos; O'Dell, William B.; Bruce, Chrystal D.; Lorenz, Christian D.; McLain, Sylvia E. (2013-12-28)
      Article
      Restricted access - publisher's policy
      The arrangement of water and chloride ions around a model peptide (glycyl-L-prolyl-glycine-NH2) was investigated using Molecular Dynamics (MD) simulations and complementary Empirical Potential Structure Refinement (EPSR) ...
    • Short-range interactions of concentrated proline in aqueous solution 

      Busch, Sebastian; Lorenz, Christian D.; Taylor, Jonathan; Pardo Soto, Luis Carlos; McLain, Sylvia E. (2014-12-11)
      Article
      Restricted access - publisher's policy
      Molecular interactions for proline in a highly concentrated aqueous solution (up to 1:5 proline:water molecular ratio) have been investigated using a variety of experimental and computational techniques. Rather than the ...
    • The structure of liquid water beyond the first hydration shell 

      Henao Aristizábal, Andrés; Busch, Sebastian; Guàrdia Manuel, Elvira; Tamarit Mur, José Luis; Pardo Soto, Luis Carlos (2016-06-22)
      Article
      Open Access
      To date there is a general consensus on the structure of the first coordination shells of liquid water, namely tetrahedral short range order of molecules. In contrast, little is known about the structure at longer distances ...