Search Results - "CONFORMATIONAL analysis"

Systematic analysis of biomolecular conformational ensembles with PENSA.

Authors: Vögele, Martin Thomson, Neil J. Truong, Sang T. et al.

Source: Journal of Chemical Physics. 1/7/2025, Vol. 162 Issue 1, p1-12. 12p.

Subject Terms: *CONFORMATIONAL analysis, *MOLECULAR conformation, *NUCLEIC acids, *FEATURE selection, *FLEXIBLE packaging

Determination of binding free energy shifts in protein complexes induced by single and double amino acid mutations using molecular dynamics simulations.

Authors: Kawaguchi, Kazutomo Karim, Riksa Meidy Nagao, Hidemi

Source: Journal of Chemical Physics; 11/21/2025, Vol. 163 Issue 19, p1-9, 9p

Subject Terms: BINDING energy, MOLECULAR dynamics, FREE energy (Thermodynamics), CONFORMATIONAL analysis, AMINO acids

A general molecular-scale dynamic memristor model based on non-steady-state charge transport kinetics and its information processing capability in reservoir computing.

Authors: Chen, Yueqi Ji, Xuan Yu, Xi

Source: Journal of Chemical Physics; 11/21/2025, Vol. 163 Issue 19, p1-10, 10p

Subject Terms: INFORMATION processing, ELECTRON transport, ARTIFICIAL neural networks, CONFORMATIONAL analysis, MEMRISTORS

Comparing simulated and synthesized polymer brush profiles.

Authors: Poudel, Bhuwan Ritzert, Philipp Robertson, Hayden et al.

Source: Journal of Chemical Physics; 11/7/2025, Vol. 163 Issue 17, p1-17, 17p

Subject Terms: MOLECULAR dynamics, METHACRYLATES, POLYMERIZATION, REFLECTOMETRY, CONFORMATIONAL analysis

From heteropolymer stiffness distributions to effective homopolymers. II. Conformational analysis of intrinsically disordered proteins.

Authors: Witzky, Yannick Schmid, Friederike Nikoubashman, Arash

Source: Journal of Chemical Physics; 10/28/2025, Vol. 163 Issue 16, p1-9, 9p

Subject Terms: HETEROCHAIN polymers, HOMOPOLYMERIZATIONS, CONFORMATIONAL analysis, TERTIARY structure, GAUSSIAN distribution

Conformation-specific reactions of Criegee intermediates.

Authors: Chung, Chen-An Kao, Tang-Yu Lee, Yuan-Pern

Source: Journal of Chemical Physics; 10/7/2025, Vol. 163 Issue 13, p1-28, 28p

Subject Terms: CARBONYL oxides, INTERMEDIATES (Chemistry), CONFORMATIONAL analysis, CHEMICAL reactions, ATMOSPHERIC chemistry

Relation of Phospholipid Conformations to Longitudinal Acoustic Mode and the C‐C Stretching Raman Bands.

Authors: Adichtchev, S. V. Okotrub, K. A. Reshetnikov, I. V. et al.

Source: Journal of Raman Spectroscopy. Nov2025, p1. 8p. 5 Illustrations.

Subject Terms: *PHOSPHOLIPIDS, *CONFORMATIONAL analysis, *TEMPERATURE effect, *VIBRATIONAL spectra, *COMPUTATIONAL chemistry, *POWER spectra, *RAMAN spectroscopy, *ACOUSTIC resonance

Conformational landscape of β-cyclodextrin: a computational resource for host–guest modeling in supramolecular systems.

Authors: Napiórkowska, Ewa Szeleszczuk, Łukasz

Source: Journal of Computer-Aided Molecular Design. 11/4/2025, Vol. 39 Issue 2, p1-15. 15p.

Subject Terms: *CYCLODEXTRINS, *CONFORMATIONAL analysis, *DRUG delivery systems, *MOLECULAR models, *SUPRAMOLECULAR chemistry, *CHIRAL recognition, *COMPUTER simulation, *INCLUSION compounds

Conformational Analysis of 3-Indoleacetamide: Unveiling Structural Rigidity in the Tryptophan-Derived Bioactive Molecule Family.

Authors: Municio, Sofía Mato, Sergio Alonso, José Luis et al.

Source: Molecules. Nov2025, Vol. 30 Issue 21, p4156. 12p.

Subject Terms: *CONFORMATIONAL analysis, *STRUCTURE-activity relationships, *PHYSIOLOGY, *LASER spectroscopy, *BIOLOGICAL products, *INDOLE compounds

Tautomerism, Conformational Analysis, and Intramolecular Interactions in Triketone–Chalcogenazole Hybrids.

Authors: dos Reis Capucho, Luiz da Cunha, Elaine F. F. Freitas, Matheus P.

Source: Journal of Physical Organic Chemistry. Nov2025, Vol. 38 Issue 11, p1-13. 13p.

Subject Terms: *TAUTOMERISM, *CONFORMATIONAL analysis, *COMPUTATIONAL chemistry, *HERBICIDE toxicology, *INTERMOLECULAR interactions, *ELECTRON delocalization, *CHALCOGENIDES

Conformational analysis of the salts of N‐[(2,3‐dimethylphenoxy)alkyl]aminoalkanol derivatives.

Authors: Nitek, Wojciech Zborowski, Krzysztof Kania, Agnieszka et al.

Source: Acta Crystallographica Section C: Structural Chemistry. Nov2025, Vol. 81 Issue 11, p639-647. 9p.

Subject Terms: *CONFORMATIONAL analysis, *ANTICONVULSANTS, *HYDROGEN bonding, *CRYSTAL structure, *AMINO alcohols, *AB-initio calculations, *ISOMERS, *SALTS

Characterising Side Chain Conformations in Proteins Using 19F‐ENDOR and New Fluorinated Amino Acid Spin Labels.

Authors: Judd, Martyna Abdelkader, Elwy H. Qianzhu, Haocheng et al.

Source: Chemistry - A European Journal. Oct2025, p1. 8p. 6 Illustrations.

Subject Terms: *PROTEIN conformation, *CONFORMATIONAL analysis, *AMINO acids, *SPECTROMETRY, *CALBINDIN, *SPIN labels

Conformational sampling of seven-membered rings using extended puckering collective variables in metadynamics.

Authors: Sagiroglugil, Mert Nin-Hill, Alba Rovira, Carme

Source: Journal of Chemical Physics; 9/28/2025, Vol. 163 Issue 12, p1-13, 13p

Subject Terms: QUANTUM theory, ENZYMES, CYCLOHEPTANE, CAPROLACTONES, CONFORMATIONAL analysis

Deciphering conformational dynamics in AFM data using fast nonlinear NMA and FFT-based search with AFMFit.

Authors: Vuillemot, Rémi Pellequer, Jean-Luc Grudinin, Sergei

Source: Communications Biology. 9/29/2025, Vol. 8 Issue 1, p1-13. 13p.

Subject Terms: *ATOMIC force microscopy, *CONFORMATIONAL analysis, *OPEN source software, *MOLECULAR dynamics, *MOLECULAR models, *PROTEIN analysis

Conformational analyses of Xanthan gum polymer: experimental, molecular dynamics and quantum mechanical studies.

Authors: Sanchooli, Mahmood Karimi, Pouya Poorsargol, Mahdiye et al.

Source: Molecular Physics. Sep2025, Vol. 123 Issue 18, p1-13. 13p.

Subject Terms: *XANTHAN gum, *CONFORMATIONAL analysis, *PHARMACEUTICAL technology, *TEMPERATURE effect, *MOLECULAR dynamics, *AQUEOUS solutions, *QUANTUM mechanics

Structural and Conformational Analysis and Biological Activity of Adamantyl‐Based Acyl‐Thioureas Bearing Trihalophenyl Substituents.

Authors: Nossa González, Diana L. Gómez Castaño, Jovanny A. Saeed, Aamer et al.

Source: ChemPlusChem. Sep2025, Vol. 90 Issue 9, p1-14. 14p.

Subject Terms: *STRUCTURAL analysis (Science), *CONFORMATIONAL analysis, *BIOCOMPATIBILITY, *THIOUREA, *SPECTRUM analysis, *SUBSTITUENTS (Chemistry), *ANTI-infective agents, *ADAMANTANE derivatives

Synthesis and Conformational Analysis of Pyran Interhalide Analogues of Galactose, Mannose, Talose, and Glucose.

Authors: Lessard, Olivier Grosset‐Magagne, Mathilde Metrangolo, Pierangelo et al.

Source: Chemistry - A European Journal. Aug2025, Vol. 31 Issue 43, p1-7. 7p.

Subject Terms: *CHEMICAL synthesis, *CONFORMATIONAL analysis, *MANNOSE, *GALACTOSE, *SUGARS, *HALOGEN compounds, *GLUCOSE, *PYRAN

Structural insights into the human system y+L amino acid transporter complex.

Authors: Dai, Lu Xu, Kangtai Zhang, Ting et al.

Source: Structure. Jul2025, Vol. 33 Issue 7, p1224-12123. 10900p.

Subject Terms: *AMINO acid transport, *CONFORMATIONAL analysis, *DRUG discovery, *AMINO acids, *TUMOR growth, *GLUTAMINE

Conformational Analysis and Structure-Altering Mutations of the HIV-1 Frameshifting Element.

Authors: Newton, Katelyn Yan, Shuting Schlick, Tamar

Source: International Journal of Molecular Sciences. Jul2025, Vol. 26 Issue 13, p6297. 16p.

Subject Terms: *HIV, *CONFORMATIONAL analysis, *RNA, *FRAMESHIFT mutation, *THERAPEUTICS, *GENETIC mutation

Synthesis and Characterization of cis -/ trans -(±)-3-Alkyl-3,4-dihydro-6,7-dimethoxy-1-oxo-1 H -isochromene-4-carboxylic Acids.

Authors: Stoyanova, Savina Bogdanov, Milen G.

Source: Molbank. Jun2025, Vol. 2025 Issue 2, pM1988. 11p.

Subject Terms: *CONFORMATIONAL analysis, *COUPLING constants, *ALDEHYDES, *ACIDS