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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Journal ArticleDOI
A computational approach on the stereoselective binding of peptides from aqueous medium with endo-functionalized molecular tubes.
TL;DR: In this article, the chiral separation of the enantiomeric pairs of two model peptides, namely, (D,L)-aspargine and (D-L)-phenylalanine, in the presence of water is studied.
Journal ArticleDOI
Spatially resolved hydration shells and dynamics of different sulfur species in water from first-principle molecular dynamics simulations
TL;DR: In this paper, a comprehensive ab initio molecular dynamics (AIMD) simulation study is performed on the waterborne S-IV and S-VI species for different oxidation states and characterized for their spatial hydration nature, hydrogen bonding (H-bonding) and spectroscopic aspects.
Nano-Scale Elastic Properties Due to Montmorillonite Water Adsorption
TL;DR: This research presents a novel probabilistic method called “supercomputing reinforcement learning” that automates the very labor-intensive and therefore time-heavy and expensive process of manually cataloging and cataloging the input and output of supercomputers.
Book ChapterDOI
Protein Hydration Water
TL;DR: In protein biology, the polypeptide backbone is largely organized into regular secondary structures (α-helices, β-sheets, reverse turns) by networks of hydrogen bonds along with unstructured regions (loops) as mentioned in this paper.
Journal ArticleDOI
Isomerization kinetics of flexible molecules in the gas phase: Atomistic versus coarse-grained sampling
TL;DR: In bibenzyl, where stronger temperature effects are noted than in butane, the effective Langevin dynamics along the PMF still performs well at short times, indicating the potential interest of this extremely simplified approach for sampling high-dimensional energy surfaces and evaluating reaction rate constants.