Results 41 to 50 of about 106,996 (148)
Glass transition and layering effects in confined water: a computer simulation study
, 2000 Single particle dynamics of water confined in a nanopore is studied through Computer Molecular Dynamics. The pore is modeled to represent the average properties of a pore of Vycor glass.
E. Spohr +3 more
core +1 more source
Hydration dependence of myoglobin dynamics studied with elastic neutron scattering, differential scanning calorimetry and broadband dielectric spectroscopy [PDF]
, 2014 In this work we present a thorough investigation of the hydration dependence of myoglobin dynamics.
CUPANE, Antonio +2 more
core +1 more source
Glassy dynamics in DNA: Ruled by water of hydration? [PDF]
The Journal of Chemical Physics, 1999 Inelastic neutron scattering spectra of DNA-fibers are analyzed using ideas formulated recently in the field of the glass transition. The analysis reveals two temperatures, namely, T∼180–200 K and T∼230 K, at which the dynamics of DNA exhibits qualitative changes.
Sokolov, A. P., Grimm, H., Kahn, R.
openaire +2 more sources
Non-exponential kinetic behavior of confined water
, 2000 We present the results of molecular dynamics simulations of SPC/E water confined in a realistic model of a silica pore. The single-particle dynamics have been studied at ambient temperature for different hydration levels.
+8 more
core +2 more sources
Evidence for Bound and Free Water Species in the Hydration Shell of an Aqueous Micelle [PDF]
, 2002 Our atomistic molecular dynamics simulations reveal the existence of bound and free water molecules in the hydration layer of an aqueous micelle. The bound water molecules can be either singly or doubly hydrogen bonded to the polar head group on the ...
Bagchi, Biman +2 more
core +2 more sources
A molecular dynamics study of proton hopping in nafion membrane [PDF]
, 2014 This paper was presented at the 4th Micro and Nano Flows Conference (MNF2014), which was held at University College, London, UK. The conference was organised by Brunel University and supported by the Italian Union of Thermofluiddynamics, IPEM, the ...
4th Micro and Nano Flows Conference (MNF2014) +2 more
core
On the Role of Dewetting Transitions in Host-Guest Binding Free Energy Calculations. [PDF]
, 2013 We use thermodynamic integration (TI) and explicit solvent molecular dynamics (MD) simulation to estimate the absolute free energy of host-guest binding.
Baron, Riccardo +5 more
core
, 2017 We investigate dynamical coupling between water and amino acid side-chain residues in solvation dynamics by selecting residues often used as natural probes, namely tryptophan, tyrosine and histidine, located at different positions on protein surface and ...
Bagchi, Biman +2 more
core +1 more source
Properties of compatible solutes in aqueous solution
, 2011 We have performed Molecular Dynamics simulations of ectoine, hydroxyectoine and urea in explicit solvent. Special attention has been spent on the local surrounding structure of water molecules.
Galla, Hans-Joachim +4 more
core +1 more source
Distinct Dynamic Behaviors of Water Molecules in Hydrated Pores
Journal of the American Chemical Society, 2006 Water molecules confined inside narrow pores are of great importance in understanding the structure, stability, and function of water channels. Here we report that besides the H-bonding water that structures the pore, the permanent presence of a significant, fast-moving fraction of incompletely H-bonded water molecules inside the pore should control ...
Martín, Febles +9 more
openaire +3 more sources