Journal ArticleDOI
Effect of environment on hydrogen bond dynamics in liquid water.
Alenka Luzar,David Chandler +1 more
TLDR
It is demonstrated that the long time dynamics of a single hydrogen bond in ambient liquid water is indeed characterized by significant nonexponential relaxation, and this complex relaxation is essentially uncorrelated to the specific bonding patterns near the tagged hydrogen bond.Abstract:
In a series of molecular dynamics calculations we simulate the dynamics of forming and breaking a hydrogen bond in liquid water at room temperature. We show that this dynamics is clearly nonexponential, yet virtually uncorrelated with the fluctuations of neighboring bonds.read more
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Nanoscale elastic properties of montmorillonite upon water adsorption.
TL;DR: Molecular dynamics with the CLAYFF force field is used to simulate isothermal isobaric water adsorption of interlayer Wyoming Na-montmorillonite, a member of the smectite group, to simulate elastic constants of the clay mineral.
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Effects of stereochemistry and copolymerization on the LCST of PNIPAm.
TL;DR: The analysis connects global polymer conformations with the microscopic intermolecular interactions and suggests that the collapse of a PNIPAm chain upon heating is dependent on the hydration structure around the monomers, which is stronglydependent on the tacticity and the presence of more hydrophilic acrylamide monomers.
Journal ArticleDOI
Hydration, Swelling, Interlayer Structure, and Hydrogen Bonding in Organolayered Double Hydroxides: Insights from Molecular Dynamics Simulation of Citrate-Intercalated Hydrotalcite
TL;DR: In this article, a charge balancing interlayer anion, citrate, C6H5O73-, was used as the charge balancing anion in the Mg/Al (3:1) layered double hydroxide (LDH), hydrotalcite (HT), containing citrate.
Journal ArticleDOI
Formamide reaction network in gas phase and solution via a unified theoretical approach: Toward a reconciliation of different prebiotic scenarios.
TL;DR: A new theoretical method combining the metadynamics sampling scheme with a general purpose topological formulation of collective variables able to track a wide range of different reaction mechanisms is introduced, allowing an unbiased exploration of both gas-phase and aqueous-phase reactions.
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Can simulations quantitatively predict peptide transfer free energies to urea solutions? Thermodynamic concepts and force field limitations.
TL;DR: A rigorous separation of all three contributions to the solvation thermodynamics of stretched peptide chains is established and simple thermodynamic arguments show that the indirect contribution to urea's denaturing capability is negligibly small, although urea strongly changes the water bulk properties as judged by the number of hydrogen bonds formed.