Exploring the binding energy profiles of full agonists, partial agonists, and antagonists of the α7 nicotinic acetylcholine receptor
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3419-4
Abstract: Nicotinic acetylcholine receptors (nAChRs) belong to the Cys-loop receptor family and are important drug targets for the treatment of neurological diseases. However, the precise determinants of the binding efficacies of ligands for these receptors are… read more here.
Keywords: energy profiles; binding energy; agonists partial; agonists antagonists ... See more keywords
Free Energy Profiles of Proton Transfer Reactions: Density Functional Benchmark from Biased Ab Initio Dynamics.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01002
Abstract: By coupling an enhanced sampling algorithm with an orbital-localized variant of Car-Parrinello molecular dynamics, the so-called atomic centered density matrix propagation model, we reconstruct the free energy profiles along reaction pathways using different density functional… read more here.
Keywords: proton transfer; energy profiles; free energy; density functional ... See more keywords
An Efficient Approach to Large-Scale Ab Initio Conformational Energy Profiles of Small Molecules
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DOI: 10.3390/molecules27238567
Abstract: Accurate conformational energetics of molecules are of great significance to understand maby chemical properties. They are also fundamental for high-quality parameterization of force fields. Traditionally, accurate conformational profiles are obtained with density functional theory (DFT)… read more here.
Keywords: energy profiles; conformational energy; dft methods; energy ... See more keywords
Computed Mass-Fragmentation Energy Profiles of Some Acetalized Monosaccharides for Identification in Mass Spectrometry
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DOI: 10.3390/sym14051074
Abstract: Our study found that quantum calculations can differentiate fragmentation energies into isomeric structures with asymmetric carbon atoms, such as those of acetalized monosaccharides. It was justified by the good results that have been published in… read more here.
Keywords: energy profiles; fragmentation; identification; acetalized monosaccharides ... See more keywords