Water in nanopores and biological channels: a molecular simulation perspective
This Review explores the dynamic behavior of water within nanopores and biological
channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside …
channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside …
Advances in the study of supercooled water
In this review, we report recent progress in the field of supercooled water. Due to its
uniqueness, water presents numerous anomalies with respect to most simple liquids …
uniqueness, water presents numerous anomalies with respect to most simple liquids …
Systematic comparison of the structural and dynamic properties of commonly used water models for molecular dynamics simulations
SP Kadaoluwa Pathirannahalage… - Journal of Chemical …, 2021 - ACS Publications
Water is a unique solvent that is ubiquitous in biology and present in a variety of solutions,
mixtures, and materials settings. It therefore forms the basis for all molecular dynamics …
mixtures, and materials settings. It therefore forms the basis for all molecular dynamics …
Modeling and simulations of polymers: a roadmap
Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …
engineering community. These computational approaches enable predictions and provide …
Relation between single-molecule properties and phase behavior of intrinsically disordered proteins
Proteins that undergo liquid–liquid phase separation (LLPS) have been shown to play a
critical role in many physiological functions through formation of condensed liquid-like …
critical role in many physiological functions through formation of condensed liquid-like …
Water dispersion interactions strongly influence simulated structural properties of disordered protein states
Many proteins can be partially or completely disordered under physiological conditions.
Structural characterization of these disordered states using experimental methods can be …
Structural characterization of these disordered states using experimental methods can be …
Interfacial Tensions, Solubilities, and Transport Properties of the H2/H2O/NaCl System: A Molecular Simulation Study
Data for several key thermodynamic and transport properties needed for technologies using
hydrogen (H2), such as underground H2 storage and H2O electrolysis are scarce or …
hydrogen (H2), such as underground H2 storage and H2O electrolysis are scarce or …
Metastable liquid–liquid transition in a molecular model of water
Liquid water's isothermal compressibility and isobaric heat capacity, and the magnitude of its
thermal expansion coefficient, increase sharply on cooling below the equilibrium freezing …
thermal expansion coefficient, increase sharply on cooling below the equilibrium freezing …
[HTML][HTML] Molecular dynamics simulations of the interfacial tension and the solubility of brine/H2/CO2 systems: Implications for underground hydrogen storage
The interfacial tension (IFT) between the reservoir fluids and the solubilities of the injected
hydrogen and cushion gas in the underground brine plays a critical role in the security and …
hydrogen and cushion gas in the underground brine plays a critical role in the security and …
[HTML][HTML] On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical …
The MB-pol many-body potential has recently emerged as an accurate molecular model for
water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol …
water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol …