Water-mediated hydrophobic interactions
D Ben-Amotz - Annual review of physical chemistry, 2016 - annualreviews.org
Hydrophobic interactions are driven by the combined influence of the direct attraction
between oily solutes and an additional water-mediated interaction whose magnitude (and …
between oily solutes and an additional water-mediated interaction whose magnitude (and …
Accurate first principles model potentials for intermolecular interactions
MS Gordon, QA Smith, P Xu… - Annual review of …, 2013 - annualreviews.org
The general effective fragment potential (EFP) method provides model potentials for any
molecule that is derived from first principles, with no empirically fitted parameters. The EFP …
molecule that is derived from first principles, with no empirically fitted parameters. The EFP …
Transferable dynamic molecular charge assignment using deep neural networks
The ability to accurately and efficiently compute quantum-mechanical partial atomistic
charges has many practical applications, such as calculations of IR spectra, analysis of …
charges has many practical applications, such as calculations of IR spectra, analysis of …
Atmospheric significance of water clusters and ozone–water complexes
Ozone–water complexes O3···(H2O) n (n= 1–4) have been theoretically investigated using
QCISD and CCSD (T) methods along with the 6-311G (2df, 2p), 6-311+ G (2df, 2p), aug-cc …
QCISD and CCSD (T) methods along with the 6-311G (2df, 2p), 6-311+ G (2df, 2p), aug-cc …
Shape-based machine learning models for the potential novel COVID-19 protease inhibitors assisted by molecular dynamics simulation
A Nayarisseri, R Khandelwal… - Current topics in …, 2020 - ingentaconnect.com
Background: The vast geographical expansion of novel coronavirus and an increasing
number of COVID-19 affected cases have overwhelmed health and public health services …
number of COVID-19 affected cases have overwhelmed health and public health services …
Accurate prediction of noncovalent interaction energies with the effective fragment potential method: Comparison of energy components to symmetry-adapted …
Noncovalent interactions play an important role in the stabilization of biological molecules.
The effective fragment potential (EFP) is a computationally inexpensive ab initio-based …
The effective fragment potential (EFP) is a computationally inexpensive ab initio-based …
The impact of the structuring of hydrotropes in water on the mesoscale solubilisation of a third hydrophobic component
In the present contribution, the pre-structuring of binary mixtures of hydrotropes and H2O is
linked to the solubilisation of poorly water miscible compounds. We have chosen a series of …
linked to the solubilisation of poorly water miscible compounds. We have chosen a series of …
Structural, rheological and dynamic aspects of hydrogen-bonding molecular liquids: Aqueous solutions of hydrotropic tert-butyl alcohol
Hypothesis The structural details, viscosity trends and dynamic phenomena in t-
butanol/water solutions are closely related on the molecular scales across the entire …
butanol/water solutions are closely related on the molecular scales across the entire …
R–8 Dispersion Interaction: Derivation and Application to the Effective Fragment Potential Method
P Xu, SL Leonard, W O'Brien… - The Journal of Physical …, 2023 - ACS Publications
The anisotropic and isotropic R–8 dispersion contributions (disp8) are derived and
implemented within the framework of the effective fragment potential (EFP) method …
implemented within the framework of the effective fragment potential (EFP) method …
Aggregation in dilute aqueous tert-butyl alcohol solutions: Insights from large-scale simulations
Molecular dynamics simulations employing up to 64 000 particles are used to investigate
aggregation and microheterogeneity in aqueous tert-butyl alcohol (TBA) solutions for TBA …
aggregation and microheterogeneity in aqueous tert-butyl alcohol (TBA) solutions for TBA …