Water in nanopores and biological channels: a molecular simulation perspective
CI Lynch, S Rao, MSP Sansom - Chemical reviews, 2020 - ACS Publications
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 …
Nuclear quantum effects enter the mainstream
TE Markland, M Ceriotti - Nature Reviews Chemistry, 2018 - nature.com
Atomistic simulations of chemical, biological and materials systems have become
increasingly precise and predictive owing to the development of accurate and efficient …
increasingly precise and predictive owing to the development of accurate and efficient …
Realistic phase diagram of water from “first principles” data-driven quantum simulations
Since the experimental characterization of the low-pressure region of water's phase diagram
in the early 1900s, scientists have been on a quest to understand the thermodynamic …
in the early 1900s, scientists have been on a quest to understand the thermodynamic …
The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics
Traditional force fields cannot model chemical reactivity, and suffer from low generality
without re-fitting. Neural network potentials promise to address these problems, offering …
without re-fitting. Neural network potentials promise to address these problems, offering …
Signatures of a liquid–liquid transition in an ab initio deep neural network model for water
The possible existence of a metastable liquid–liquid transition (LLT) and a corresponding
liquid–liquid critical point (LLCP) in supercooled liquid water remains a topic of much …
liquid–liquid critical point (LLCP) in supercooled liquid water remains a topic of much …
Ab initio thermodynamics of liquid and solid water
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are
predicted based on density functional theory at the hybrid-functional level, rigorously taking …
predicted based on density functional theory at the hybrid-functional level, rigorously taking …
Maxima in the thermodynamic response and correlation functions of deeply supercooled water
Femtosecond x-ray laser pulses were used to probe micrometer-sized water droplets that
were cooled down to 227 kelvin in vacuum. Isothermal compressibility and correlation length …
were cooled down to 227 kelvin in vacuum. Isothermal compressibility and correlation length …
Δ-machine learned potential energy surfaces and force fields
There has been great progress in developing machine-learned potential energy surfaces
(PESs) for molecules and clusters with more than 10 atoms. Unfortunately, this number of …
(PESs) for molecules and clusters with more than 10 atoms. Unfortunately, this number of …
Elucidating the Competitive Adsorption of H2O and CO2 in CALF-20: New Insights for Enhanced Carbon Capture Metal–Organic Frameworks
In light of the pressing need for efficient carbon capture solutions, our study investigates the
simultaneous adsorption of water (H2O) and carbon dioxide (CO2) as a function of relative …
simultaneous adsorption of water (H2O) and carbon dioxide (CO2) as a function of relative …
Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism
Density functional theory (DFT) has been extensively used to model the properties of water.
Albeit maintaining a good balance between accuracy and efficiency, no density functional …
Albeit maintaining a good balance between accuracy and efficiency, no density functional …