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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Manifestations of the structural origin of supercooled water's anomalies in the heterogeneous relaxation on the potential energy landscape.
TL;DR: In this paper , a structural order parameter-free approach was employed to unambiguously identify two types of competing local states-entropically and energetically favored-with significantly different structural and energetic features in TIP4P/2005 liquid water.
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Capturing Subdiffusive Solute Dynamics and Predicting Selectivity in Nanoscale Pores with Time Series Modeling.
TL;DR: Two new approaches that use stochastic time series modeling to predict long timescale behavior and macroscopic properties from molecular simulation which can be generalized to other molecular systems where complex diffusion occurs are presented.
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All-Atom Simulations and Free-Energy Calculations of Antibodies Bound to the Spike Protein of SARS-CoV-2: The Binding Strength and Multivalent Hydrogen-Bond Interactions
TL;DR: Hydrogen‐bond analyses reveal key residues of RBD for strong hydrogen‐bonding interactions between RBDs and antibodies, which help in the rational design of vaccine and drug molecules targeting the S protein of SARS‐CoV‐2.
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Interactions between Methanol/Toluene Binary Mixtures and an Organic Solvent Nanofiltration PIM-1 Membrane
TL;DR: In this paper , a molecular scale study of the interactions between a polymer with intrinsic microporosity (PIM-1) membrane and toluene, methanol and their mixtures was performed by means of molecular dynamics simulations.
Journal ArticleDOI
The structure of CO2 and CH4 at the interface of a poly(urethane urea) oligomer model from the microscopic point of view
Flavia Cristina Assis Silva,Tuanan C. Lourenço,David van der Spoel,Santiago Aparicio,Rodrigo Azevedo dos Reis,Luciano T. Costa +5 more
TL;DR: In this paper, the structural, thermodynamic, and dynamical properties of a model for the poly(urethane urea) (PUU) oligomer model to selectively capture CO2 in the presence of CH4 were investigated.