Protein–ligand binding affinity prediction of cyclin‐dependent kinase‐2 inhibitors by dynamically averaged fragment molecular orbital‐based interaction energy
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26940
Abstract: Fragment molecular orbital (FMO) method is a powerful computational tool for structure‐based drug design, in which protein–ligand interactions can be described by the inter‐fragment interaction energy (IFIE) and its pair interaction energy decomposition analysis (PIEDA).… read more here.
Keywords: interaction energy; fragment molecular; energy; protein ligand ... See more keywords
A quantum chemical study of the interactions of uracil as a constituent of ribonucleic acid (RNA) with thiazolidinedione and rhodanine bioactive molecules: an insight into energetic and structural features
Sign Up to like & getrecommendations! Published in 2017 at "Structural Chemistry"
DOI: 10.1007/s11224-017-1062-4
Abstract: In this study, the biologically active configurations composed of Thiazolidinedione–Uracil (TU) and Rhodanine–Uracil (RU) have been fully investigated from the energetic and structural points of view, employing B3LYP and M062X functionals in combination with the… read more here.
Keywords: energetic structural; energy; study; interaction energy ... See more keywords
Molecular dynamics simulation of cross-linked epoxy resin and its interaction energy with graphene under two typical force fields
Sign Up to like & getrecommendations! Published in 2018 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.11.007
Abstract: Abstract A model of cross-linked epoxy system composed of bisphenol-A resin, 2,3,6-tetrahydro-3-methylphthalic anhydride curing agent, and 2,4,6-tris(dimethylaminomethyl)phenol accelerator was established and molecular dynamics simulations were performed to calculate the properties of the epoxy and its… read more here.
Keywords: resin; graphene; interaction energy; cross ... See more keywords
Particle–bubble interaction energies for particles with physical and chemical heterogeneities
Sign Up to like & getrecommendations! Published in 2020 at "Minerals Engineering"
DOI: 10.1016/j.mineng.2020.106472
Abstract: Abstract The interaction between a particle and bubble in a liquid medium is important in processes such as mineral flotation or paper deinking. The sum of van der Waals, electrostatic, and hydrophobic interaction energies can… read more here.
Keywords: particle bubble; bubble interaction; interaction energy; particle ... See more keywords
Interaction energy of pyrrole and pyridine with 1-ethyl-3-methylimidazolium ethyl sulphate
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2017.01.082
Abstract: Abstract In this work, the fundamental nature of the interaction between pyrrole and pyridine with 1-ethyl-3-methylimidazolium ethylsulphate ([EMIM][EtSO 4 ]) was investigated using DFT theory and was confirmed with the sigma profile analysis via Co… read more here.
Keywords: ethyl; pyridine; interaction energy; pyrrole pyridine ... See more keywords
Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Analysis
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.2c01184
Abstract: Herein, an Energy Decomposition Analysis (EDA) scheme extended to the framework of QM/MM calculations in the context of electrostatic embeddings (QM/MM-EDA) including atomic charges and dipoles is applied to assess the effect of the QM… read more here.
Keywords: interaction; effect; energy; region ... See more keywords
How to Computationally Stack the Deck for Hit-to-Lead Generation: In Silico Molecular Interaction Energy Profiling for de Novo siRNA Guide Strand Surrogate Selection
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.8b00892
Abstract: The Argonaute-2 protein is part of the RNA-induced silencing complex (RISC) and anchors the guide strand of the small interfering RNA (siRNA). The 3'-end of the RNA contains two unpaired nucleotides (3'-overhang) that interact with… read more here.
Keywords: molecular interaction; energy profiling; paz; guide strand ... See more keywords
Understanding the ML black box with simple descriptors to predict cluster–adsorbate interaction energy
Sign Up to like & getrecommendations! Published in 2020 at "New Journal of Chemistry"
DOI: 10.1039/d0nj00633e
Abstract: Density functional theory (DFT) is currently one of the most accurate and yet practical theories used to gain insight into the properties of materials. Although successful, the computational cost required is still the main hurdle… read more here.
Keywords: interaction energy; cluster adsorbate; descriptors predict; interaction ... See more keywords
Effects of fine–coarse particles interaction on flotation separation and interaction energy calculation
Sign Up to like & getrecommendations! Published in 2018 at "Particulate Science and Technology"
DOI: 10.1080/02726351.2016.1205687
Abstract: ABSTRACT The particle interaction behavior is important in flotation process, and the interaction energy calculation is helpful for evaluating this behavior. This study investigates and compares the floatability of magnesite, dolomite, and quartz in single… read more here.
Keywords: calculation; flotation; interaction energy; quartz ... See more keywords
Interaction energy between two identical hemispherical surfaces with uniform surface charge density
Sign Up to like & getrecommendations! Published in 2021 at "European Journal of Physics"
DOI: 10.1088/1361-6404/ac2b05
Abstract: Obtaining the interaction energy between two uniformly charged hemispherical surfaces in compact analytical form seems to be an impossible task to achieve under arbitrary conditions. However, we show in this work that one can obtain… read more here.
Keywords: hemispherical surfaces; identical hemispherical; two identical; interaction energy ... See more keywords
Effect of the electronic confinement potential on the electron–LO-phonon interaction energy in a quantum well
Sign Up to like & getrecommendations! Published in 2023 at "Physica Scripta"
DOI: 10.1088/1402-4896/acd22e
Abstract: We investigated the effect of the electronic confinement potential on the electron–LO-phonon (el–LO-ph) interaction energy in a quantum well by using the variational method. In this work, the el–LO-ph interaction energy in the infinite (I)… read more here.
Keywords: interaction; phonon; electronic confinement; interaction energy ... See more keywords