Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics program
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26877
Abstract: We describe the theory of the so‐called common‐core/serial‐atom‐insertion (CC/SAI) approach to compute alchemical free energy differences and its practical implementation in a Python package called Transformato. CC/SAI is not tied to a specific biomolecular simulation… read more here.
Keywords: alchemical free; molecular dynamics; energy; free energy ... See more keywords
A Novel Anti-flashover Superhydrophobic Coating with Self-assembly Characteristic of Surface Energy Differences.
Sign Up to like & getrecommendations! Published in 2023 at "Macromolecular rapid communications"
DOI: 10.1002/marc.202200965
Abstract: Because of the versatility of superhydrophobic materials, it has been attracted a lot of attention even in power electronics, transportation, engineering and other fields. The volume fraction of fluorinated silicon oxide nanoparticles in superhydrophobic materials… read more here.
Keywords: coating self; surface energy; superhydrophobic coating; surface ... See more keywords
Determining Free-Energy Differences Through Variationally Derived Intermediates
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.0c00106
Abstract: Free-energy calculations based on atomistic Hamiltonians and sampling are key to a first-principles understanding of biomolecular processes, material properties, and macromolecular chemistry. Here, we generalize the free-energy perturbation method and derive nonlinear Hamiltonian transformation sequences… read more here.
Keywords: energy differences; energy; variationally derived; differences variationally ... See more keywords
Conformational free energy differences of large solvated systems with the focused confinement method.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00403
Abstract: The focused confinement method (FCM) is a reaction coordinate-free simulation approach for the calculation of conformational free energy differences in explicit solvent. The method uses reference states for the conformations of interest, partitions the solute… read more here.
Keywords: energy differences; conformational free; energy; free energy ... See more keywords
The Polymorphs of ROY: A Computational Study of Lattice Energies and Conformational Energy Differences*
Sign Up to like & getrecommendations! Published in 2018 at "Australian Journal of Chemistry"
DOI: 10.1071/ch17620
Abstract: The remarkable structural diversity observed in polymorphs of 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile (commonly known as ROY) challenges computational attempts to predict or rationalize their relative stability. This modest study explores the applicability of CE-B3LYP model energy calculation of… read more here.
Keywords: energy differences; energy; study; conformational energy ... See more keywords
Neutron Skin Effects in Mirror Energy Differences: The Case of ^{23}Mg-^{23}Na.
Sign Up to like & getrecommendations! Published in 2018 at "Physical review letters"
DOI: 10.1103/physrevlett.121.032502
Abstract: Energy differences between analogue states in the T=1/2 ^{23}Mg-^{23}Na mirror nuclei have been measured along the rotational yrast bands. This allows us to search for effects arising from isospin-symmetry-breaking interactions (ISB) and/or shape changes. Data… read more here.
Keywords: energy differences; skin effects; energy; effects mirror ... See more keywords