Suchergebnisse - "Molecular Conformation"

CSMILES: A Compact, Human-Readable SMILES Extension for Conformations.

Autoren: Furness JW Moore KB 3rd Bochevarov A

Quelle: Journal of chemical information and modeling [J Chem Inf Model] 2025 Oct 13; Vol. 65 (19), pp. 10289-10310. Date of Electronic Publication: 2025 Sep 26.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

MeSH-Schlagworte: Molecular Conformation*

Chemical Language Model Linker: Blending Text and Molecules with Modular Adapters.

Autoren: Deng Y Ericksen SS Gitter A

Quelle: Journal of chemical information and modeling [J Chem Inf Model] 2025 Sep 08; Vol. 65 (17), pp. 8944-8956. Date of Electronic Publication: 2025 Aug 21.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

MeSH-Schlagworte: Large Language Models* , Natural Language Processing* , Molecular Conformation*, Molecular Docking Simulation ; Proteins/antagonists & inhibitors ; Cell Membrane Permeability

Physics-Informed Bayesian Optimization for Conformational Ensemble Augmentation.

Autoren: Bespalov IA Krivoshchapov NV Lisov AA et al.

Quelle: Journal of chemical information and modeling [J Chem Inf Model] 2025 Jun 23; Vol. 65 (12), pp. 6048-6056. Date of Electronic Publication: 2025 Jun 05.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

MeSH-Schlagworte: Molecular Conformation*, Bayes Theorem ; Algorithms ; Molecular Docking Simulation

Amortized template matching of molecular conformations from cryoelectron microscopy images using simulation-based inference.

Autoren: Dingeldein L Silva-Sánchez D Evans L et al.

Quelle: Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2025 Jun 10; Vol. 122 (23), pp. e2420158122. Date of Electronic Publication: 2025 Jun 04.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: National Academy of Sciences Country of Publication: United States NLM ID: 7505876 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1091-6490 (Electronic) Linking ISSN: 00278424 NLM ISO Abbreviation: Proc Natl Acad Sci U S A Subsets: MEDLINE

MeSH-Schlagworte: Cryoelectron Microscopy*/methods , Molecular Conformation* , Image Processing, Computer-Assisted*/methods, Bayes Theorem ; Models, Molecular ; Deep Learning ; Neural Networks, Computer ; Computer Simulation

DihedralsDiff: A Diffusion Conformation Generation Model That Unifies Local and Global Molecular Structures.

Autoren: Xiao J Zheng Z Liu H

Quelle: Journal of chemical information and modeling [J Chem Inf Model] 2025 Jun 09; Vol. 65 (11), pp. 5384-5394. Date of Electronic Publication: 2025 May 20.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

MeSH-Schlagworte: Molecular Conformation* , Models, Molecular*, Diffusion

Conformational Pruning via the Permutation Invariant Root-Mean-Square Deviation of Atomic Positions.

Autoren: Pracht P; Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University Heidelberg, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.

Quelle: Journal of chemical information and modeling [J Chem Inf Model] 2025 May 12; Vol. 65 (9), pp. 4501-4511. Date of Electronic Publication: 2025 Apr 30.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

MeSH-Schlagworte: Molecular Conformation*, Algorithms ; Models, Molecular

Understanding Conformation Importance in Data-Driven Property Prediction Models.

Autoren: Hamakawa Y Miyao T

Quelle: Journal of chemical information and modeling [J Chem Inf Model] 2025 Apr 14; Vol. 65 (7), pp. 3388-3404. Date of Electronic Publication: 2025 Mar 18.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

MeSH-Schlagworte: Molecular Conformation* , Models, Molecular* , Cheminformatics*/methods, Machine Learning ; Quantum Theory

CoarsenConf: Equivariant Coarsening with Aggregated Attention for Molecular Conformer Generation.

Autoren: Reidenbach D Krishnapriyan AS

Quelle: Journal of chemical information and modeling [J Chem Inf Model] 2025 Jan 13; Vol. 65 (1), pp. 22-30. Date of Electronic Publication: 2024 Dec 17.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

MeSH-Schlagworte: Molecular Conformation* , Cheminformatics*/methods, Molecular Docking Simulation ; Proteins/chemistry ; Proteins/metabolism ; Models, Molecular

Total Synthesis of Exiguolide Stereoisomers: Impact of Stereochemical Permutation on Reactivity, Conformation, and Biological Activity.

Autoren: Murakami R Mori T Murata K et al.

Quelle: The Journal of organic chemistry [J Org Chem] 2025 Jan 10; Vol. 90 (1), pp. 753-767. Date of Electronic Publication: 2024 Dec 24.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: American Chemical Society Country of Publication: United States NLM ID: 2985193R Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-6904 (Electronic) Linking ISSN: 00223263 NLM ISO Abbreviation: J Org Chem Subsets: MEDLINE

MeSH-Schlagworte: Macrolides*/chemistry , Macrolides*/chemical synthesis , Macrolides*/pharmacology , Molecular Conformation* , Antineoplastic Agents*/pharmacology , Antineoplastic Agents*/chemical synthesis , Antineoplastic Agents*/chemistry , Cell Proliferation*/drug effects, Stereoisomerism ; Humans ; Cell Line, Tumor ; Drug Screening Assays, Antitumor ; Cyclization ; Structure-Activity Relationship

Generation and Application of All Possible Conformations of Cyclic Tryptophan within and beyond Post-translational Modification.

Autoren: Kasahara A Yamada R Hyodo T et al.

Quelle: The Journal of organic chemistry [J Org Chem] 2025 Jan 10; Vol. 90 (1), pp. 623-635. Date of Electronic Publication: 2024 Dec 20.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: American Chemical Society Country of Publication: United States NLM ID: 2985193R Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-6904 (Electronic) Linking ISSN: 00223263 NLM ISO Abbreviation: J Org Chem Subsets: MEDLINE

MeSH-Schlagworte: Tryptophan*/chemistry , Protein Processing, Post-Translational* , Molecular Conformation*, Cyclization ; Bacterial Proteins/chemistry ; Bacterial Proteins/metabolism

Assessing small molecule conformational sampling methods in molecular docking.

Autoren: Xia Q Fu Q Shen C et al.

Quelle: Journal of computational chemistry [J Comput Chem] 2025 Jan 05; Vol. 46 (1), pp. e27516. Date of Electronic Publication: 2024 Oct 30.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: Wiley Country of Publication: United States NLM ID: 9878362 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1096-987X (Electronic) Linking ISSN: 01928651 NLM ISO Abbreviation: J Comput Chem Subsets: MEDLINE

MeSH-Schlagworte: Molecular Docking Simulation* , Molecular Conformation*, Small Molecule Libraries/chemistry ; Algorithms

Conformational constraint in natural product synthesis.

Autoren: Isobe M; Nagoya University.

Quelle: Proceedings of the Japan Academy. Series B, Physical and biological sciences [Proc Jpn Acad Ser B Phys Biol Sci] 2025; Vol. 101 (9), pp. 535-563.

Publikationsart: Journal Article; Review

Info zur Zeitschrift: Publisher: Japan Academy Country of Publication: Japan NLM ID: 9318162 Publication Model: Print Cited Medium: Internet ISSN: 1349-2896 (Electronic) Linking ISSN: 03862208 NLM ISO Abbreviation: Proc Jpn Acad Ser B Phys Biol Sci Subsets: MEDLINE

MeSH-Schlagworte: Biological Products*/chemical synthesis , Biological Products*/chemistry , Molecular Conformation* , Chemistry Techniques, Synthetic*/methods, Stereoisomerism

Effect of conformational landscape on the polymorphism and monomorphism of tizanidine cocrystallization outcomes.

Autoren: Wu D Fu L Hao H et al.

Quelle: International journal of pharmaceutics [Int J Pharm] 2024 Dec 25; Vol. 667 (Pt A), pp. 124859. Date of Electronic Publication: 2024 Oct 24.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: Elsevier/North-Holland Biomedical Press Country of Publication: Netherlands NLM ID: 7804127 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-3476 (Electronic) Linking ISSN: 03785173 NLM ISO Abbreviation: Int J Pharm Subsets: MEDLINE

MeSH-Schlagworte: Molecular Dynamics Simulation* , Crystallization* , Solubility* , Molecular Conformation* , Clonidine*/chemistry , Clonidine*/analogs & derivatives, Solvents/chemistry ; Salicylic Acid/chemistry ; Parabens/chemistry ; Maleates

GADIFF: a transferable graph attention diffusion model for generating molecular conformations.

Autoren: Wang D Dong X Zhang X et al.

Quelle: Briefings in bioinformatics [Brief Bioinform] 2024 Nov 22; Vol. 26 (1).

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: Oxford University Press Country of Publication: England NLM ID: 100912837 Publication Model: Print Cited Medium: Internet ISSN: 1477-4054 (Electronic) Linking ISSN: 14675463 NLM ISO Abbreviation: Brief Bioinform Subsets: MEDLINE

MeSH-Schlagworte: Markov Chains* , Molecular Conformation*, Algorithms ; Models, Molecular

Study on the cocrystal of arginine and acetylsalicylic acid using vibrational spectroscopy and DFT calculations.

Autoren: Zhang Z Yasen A Tudi R et al.

Quelle: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2025 Dec 05; Vol. 342, pp. 126487. Date of Electronic Publication: 2025 May 27.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: Elsevier Country of Publication: England NLM ID: 9602533 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-3557 (Electronic) Linking ISSN: 13861425 NLM ISO Abbreviation: Spectrochim Acta A Mol Biomol Spectrosc Subsets: MEDLINE

MeSH-Schlagworte: Aspirin*/chemistry , Arginine*/chemistry , Density Functional Theory*, Spectrum Analysis, Raman ; Crystallization ; Terahertz Spectroscopy ; X-Ray Diffraction ; Vibration ; Models, Molecular ; Molecular Conformation

Discovery of conformation constrained tetracyclic compounds as potent chitinase Of Chi-h inhibitors with a novel binding mode.

Autoren: Yuan P Jiang X Ni X et al.

Quelle: Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2025 Dec; Vol. 40 (1), pp. 2528056. Date of Electronic Publication: 2025 Jul 07.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: Taylor & Francis Country of Publication: England NLM ID: 101150203 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1475-6374 (Electronic) Linking ISSN: 14756366 NLM ISO Abbreviation: J Enzyme Inhib Med Chem Subsets: MEDLINE

MeSH-Schlagworte: Chitinases*/antagonists & inhibitors , Chitinases*/metabolism , Enzyme Inhibitors*/pharmacology , Enzyme Inhibitors*/chemistry , Enzyme Inhibitors*/chemical synthesis , Drug Discovery*, Structure-Activity Relationship ; Animals ; Molecular Docking Simulation ; Molecular Structure ; Dose-Response Relationship, Drug ; Moths/enzymology ; Molecular Conformation ; Binding Sites/drug effects

Design, synthesis, and bioevaluation of pyrazole-containing tubulin polymerisation inhibitors based on conformational constraint strategy.

Autoren: Sun Z Wang J Li F et al.

Quelle: Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2025 Dec; Vol. 40 (1), pp. 2545004. Date of Electronic Publication: 2025 Sep 23.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: Taylor & Francis Country of Publication: England NLM ID: 101150203 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1475-6374 (Electronic) Linking ISSN: 14756366 NLM ISO Abbreviation: J Enzyme Inhib Med Chem Subsets: MEDLINE

MeSH-Schlagworte: Pyrazoles*/pharmacology , Pyrazoles*/chemistry , Pyrazoles*/chemical synthesis , Tubulin Modulators*/pharmacology , Tubulin Modulators*/chemical synthesis , Tubulin Modulators*/chemistry , Drug Design* , Tubulin*/metabolism , Antineoplastic Agents*/pharmacology , Antineoplastic Agents*/chemical synthesis , Antineoplastic Agents*/chemistry, Humans ; Structure-Activity Relationship ; Cell Proliferation/drug effects ; Molecular Structure ; Drug Screening Assays, Antitumor ; Apoptosis/drug effects ; Molecular Docking Simulation ; Dose-Response Relationship, Drug ; Polymerization/drug effects ; Cell Movement/drug effects ; Molecular Conformation

Phytochemical profiling of Bai traditional food: Eight previously undescribed meroterpenoids derivatives with cytotoxic potential from the flowers of Rhododendron pachypodum.

Autoren: Wang Y Luan J Wang JA et al.

Quelle: Phytochemistry [Phytochemistry] 2025 Dec; Vol. 240, pp. 114623. Date of Electronic Publication: 2025 Jul 16.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: Elsevier Country of Publication: England NLM ID: 0151434 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-3700 (Electronic) Linking ISSN: 00319422 NLM ISO Abbreviation: Phytochemistry Subsets: MEDLINE

MeSH-Schlagworte: Rhododendron*/chemistry , Flowers*/chemistry , Phytochemicals*/pharmacology , Phytochemicals*/chemistry , Phytochemicals*/isolation & purification , Terpenes*/chemistry , Terpenes*/pharmacology , Terpenes*/isolation & purification , Antineoplastic Agents, Phytogenic*/pharmacology , Antineoplastic Agents, Phytogenic*/chemistry , Antineoplastic Agents, Phytogenic*/isolation & purification, Humans ; Glycoside Hydrolase Inhibitors/pharmacology ; Glycoside Hydrolase Inhibitors/chemistry ; Glycoside Hydrolase Inhibitors/isolation & purification ; Molecular Structure ; Drug Screening Assays, Antitumor ; alpha-Glucosidases/metabolism ; Hep G2 Cells ; Structure-Activity Relationship ; HeLa Cells ; Picrates/antagonists & inhibitors ; Biphenyl Compounds/antagonists & inhibitors ; Cell Proliferation/drug effects ; Dose-Response Relationship, Drug ; Crystallography, X-Ray ; Molecular Conformation ; Cell Survival/drug effects

Peptide interaction with mixed lipid bilayers alters packing and hydrocarbon chain conformations.

Autoren: Pašalić L Pem B Jakas A et al.

Quelle: Journal of liposome research [J Liposome Res] 2025 Dec; Vol. 35 (4), pp. 548-565. Date of Electronic Publication: 2025 Oct 22.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: Informa Healthcare Country of Publication: England NLM ID: 9001952 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1532-2394 (Electronic) Linking ISSN: 08982104 NLM ISO Abbreviation: J Liposome Res Subsets: MEDLINE

MeSH-Schlagworte: Lipid Bilayers*/chemistry , Cell-Penetrating Peptides*/chemistry , Hydrocarbons*/chemistry, Phosphatidylcholines/chemistry ; Molecular Conformation ; Phosphatidylglycerols/chemistry ; Calorimetry, Differential Scanning

Enhancing Permeability Prediction of Heterobifunctional Degraders Using Machine Learning and Metadynamics-Informed 3D Molecular Descriptors.

Autoren: Kim B Sheridan RP Zhang R et al.

Quelle: Journal of chemical information and modeling [J Chem Inf Model] 2025 Nov 24; Vol. 65 (22), pp. 12563-12578. Date of Electronic Publication: 2025 Nov 13.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

MeSH-Schlagworte: Machine Learning* , Molecular Dynamics Simulation*, Permeability ; Hydrogen Bonding ; Support Vector Machine ; Molecular Conformation