Power transformations improve interpolation of grids for molecular mechanics interaction energies
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25180
Abstract: A common strategy for speeding up molecular docking calculations is to precompute nonbonded interaction energies between a receptor molecule and a set of three‐dimensional grids. The grids are then interpolated to compute energies for ligand… read more here.
Keywords: interaction energies; power transformations; mechanics; interpolation ... See more keywords
Modeling molecular boiling points using computed interaction energies
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3552-0
Abstract: The noncovalent van der Waals interactions between molecules in liquids are typically described in textbooks as occurring between the total molecular dipoles (permanent, induced, or transient) of the molecules. This notion was tested by examining… read more here.
Keywords: boiling points; molecular boiling; modeling molecular; hydrogen bonding ... See more keywords
Machine learning prediction of inter-fragment interaction energies between ligand and amino-acid residues on the fragment molecular orbital calculations for Janus kinase – inhibitor complex
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137883
Abstract: Abstract Inter-Fragment Interaction Energies (IFIEs) obtained by Fragment Molecular Orbital (FMO) method can quantitatively measure the effective interactions between ligand and residues in protein, which are therefore useful for drug discovery. However, it has not… read more here.
Keywords: machine learning; fragment interaction; inter fragment; molecular orbital ... See more keywords
Pair interaction energies and local structures of titanium and nickel atom-pairs in β-Sn type silicon
Sign Up to like & getrecommendations! Published in 2018 at "Intermetallics"
DOI: 10.1016/j.intermet.2018.03.009
Abstract: Abstract Pair interaction energies (PIEs) of Ti-Ti, Ti-Ni and Ni-Ni pairs and optimized local structures around these pairs in β-Sn type Si are studied by first principles calculation to elucidate typical local structures of transition-metal… read more here.
Keywords: local structures; pair interaction; pairs type; interaction energies ... See more keywords
Theoretical and experimental spectroscopic studies, XPS analysis, dimer interaction energies and molecular docking study of 5-(adamantan-1-yl)-N-methyl-1,3,4-thiadiazol-2-amine
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2019.109091
Abstract: Abstract This research relates to the molecular structure, electronic properties and IR, Raman and XPS analyses of the potential chemotherapeutic agent namely, 5-(adamantan-1-yl)-N-methyl-1,3,4-thiadiazol-2-amine. Another purpose is to explore the structural stabilities and consistencies and, to… read more here.
Keywords: interaction energies; molecular docking; interaction; adamantan methyl ... 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
Configurational effect on ion-pair interaction energies and intermolecular potential energy functions in imidazolium-based ionic liquids: A theoretical study
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2018.04.105
Abstract: Abstract Five imidazolium-based ionic liquids with the Bis(trifluoromethylsulfonyl)imide ([Tf2N]−), Eethylsulfate ([EtSO4]−), Lactate ([lactate]−), Hexafluorophosphate ([PF6]−) and Nitrate ([NO3]−) anions were investigated theoretically. DFT configurational analysis showed when the anion localized at the top or bottom… read more here.
Keywords: potential energy; interaction; interaction energies; based ionic ... See more keywords
Towards Computational Prediction of Anti-Cancer Activity: Making Connection between IC50 Values and Metal−Ligand Interaction Energies in some NHC Complexes of Groups 10 and 11
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2021.117310
Abstract: Abstract Finding a logical relation between the IC50 values of anticancer drugs and a computationally calculated physical quantity of them can be very useful in predicting and designing new drugs, reduces the time and cost… read more here.
Keywords: interaction energies; ic50; nhc nhc; ic50 values ... See more keywords
Accurate Intermolecular Interaction Energies Using Explicitly Correlated Local Coupled Cluster Methods [PNO-LCCSD(T)-F12].
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b01098
Abstract: We present benchmark results for the A24, S66, and X40 sets of intermolecular interaction energies obtained with our recently developed PNO-LCCSD(T)-F12 method. Using the aug-cc-pVQZ-F12 basis set and tight domain options, the root-mean-square (RMSD) and… read more here.
Keywords: lccsd f12; pno lccsd; intermolecular interaction; interaction energies ... See more keywords
Assessment of Density Functional Theory in Predicting Interaction Energies between Water and Polycyclic Aromatic Hydrocarbons: from Water on Benzene to Water on Graphene.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00110
Abstract: The interactions of water with polycyclic aromatic hydrocarbons, from benzene to graphene, are investigated using various exchange-correlation functionals selected across the hierarchy of density functional theory (DFT) approximations. The accuracy of the different functionals is… read more here.
Keywords: water; water polycyclic; aromatic hydrocarbons; interaction ... See more keywords
Hybrid Triazine-Boron Two-Dimensional Covalent Organic Frameworks: Synthesis, Characterization, and DFT Approach to Layer Interaction Energies.
Sign Up to like & getrecommendations! Published in 2017 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.7b09061
Abstract: The conversion of 2,4,6-tris(4'-bromophenyl)-1,3,5-triazine to the respective triboronic acid was successfully accomplished by a simple triple Br/Li exchange followed by boronation. Further dehydrative condensation reactions with 2,3,6,7,10,11-hexahydroxytriphenylene or 2,3,6,7-tetrahydroxy-9,10-dilalkylanthracenes (R = Me, Et) resulted in… read more here.
Keywords: dft; interaction energies; layer interaction; approach ... See more keywords