Conformational preferences of endohedral metallofullerenes on Ag, Au, and MgO surfaces: Theoretical studies
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26962
Abstract: In this report, we study the ordering of C60, Sc3N@C80, and Dy2ScN@C80 molecules on different metallic and dielectric surfaces such as Ag(100), Au(111), and MgO(100). By using DFT techniques, we can classify different types of… read more here.
Keywords: metallofullerenes mgo; mgo surfaces; mgo; endohedral metallofullerenes ... See more keywords
Intramolecular hydrogen bonding patterns, conformational preferences and molecular properties of dimeric acylphloroglucinols: An ab initio and DFT study
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2018.07.013
Abstract: Abstract Dimeric acylphloroglucinols (D-ACPLs) are a large subclass of acylphloroglucinols. Their molecules contain two acylphloroglucinol units connected by a methylene bridge. They often exhibit enhanced biological activity with respect to monomeric acylphloroglucinols. Within each unit,… read more here.
Keywords: molecular properties; study; intramolecular hydrogen; conformational preferences ... See more keywords
Intrinsic Conformational Preferences and Interactions in α-Synuclein Fibrils: Insights from Molecular Dynamics Simulations.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00183
Abstract: Amyloid formation by the intrinsically disordered α-synuclein protein is the hallmark of Parkinson's disease. We present atomistic Molecular Dynamics simulations of the core of α-synuclein using enhanced sampling techniques to describe the conformational and binding… read more here.
Keywords: molecular dynamics; conformational preferences; preferences interactions; intrinsic conformational ... See more keywords
Modulating Conformational Preferences by Allylic Strain toward Improved Physical Properties and Binding Interactions
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c00510
Abstract: The preference of the axial over the equatorial orientation of 2-substitutent for both phenyl-1-piperidines and N-acylpiperidines is studied at the M06-2X level of theory. For phenyl-1-piperidines, the axial 2-substituent is modestly favored over the equatorial… read more here.
Keywords: strain toward; modulating conformational; toward improved; conformational preferences ... See more keywords
Exploring Conformational Preferences of Leu-enkephalin Using the Conformational Search and Double-Hybrid DFT Energy Calculations
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c03942
Abstract: The conformational preferences of Leu-enkephalin (Leu-Enk) were explored by the conformational search and density functional theory (DFT) calculations. By a combination of low-energy conformers of each residue, the initial structures of the neutral Leu-Enk were… read more here.
Keywords: leu enk; water; leu; conformational preferences ... See more keywords
The K-Ras, N-Ras, and H-Ras Isoforms: Unique Conformational Preferences and Implications for Targeting Oncogenic Mutants.
Sign Up to like & getrecommendations! Published in 2018 at "Cold Spring Harbor perspectives in medicine"
DOI: 10.1101/cshperspect.a031427
Abstract: Ras controls a multitude of cellular signaling processes, including cell proliferation, differentiation, and apoptosis. Deregulation of Ras cycling often promotes tumorigenesis and various other developmental disorders, termed RASopothies. Although the structure of Ras has been… read more here.
Keywords: preferences implications; conformational preferences; ras ras; isoforms unique ... See more keywords
Analysis of Conformational Preferences in Caffeine
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27061937
Abstract: High level DLPNO–CCSD(T) electronic structure calculations with extended basis sets over B3LYP–D3 optimized geometries indicate that the three methyl groups in caffeine overcome steric hindrance to adopt uncommon conformations, each one placing a C–H bond… read more here.
Keywords: preferences caffeine; aromatic system; analysis conformational; conformational preferences ... See more keywords
The Role of Hidden Conformers in Determination of Conformational Preferences of Mefenamic Acid by NOESY Spectroscopy
Sign Up to like & getrecommendations! Published in 2022 at "Pharmaceutics"
DOI: 10.3390/pharmaceutics14112276
Abstract: Mefenamic acid has been used as a non-steroidal anti-inflammatory drug for a long time. However, its practical use is quite limited due to a number of side effects on the intestinal organs. Conformational polymorphism provides… read more here.
Keywords: conformational preferences; spectroscopy; hidden conformers; preferences mefenamic ... See more keywords