Suchergebnisse - "Models, Molecular"

ptmK: A computationally efficient toolkit for high-throughput lysine PTM modeling in proteins.

Autoren: Feng C Zhang P Bao L et al.

Quelle: Biophysical journal [Biophys J] 2025 Dec 02; Vol. 124 (23), pp. 4379-4387. Date of Electronic Publication: 2025 Nov 01.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: Cell Press Country of Publication: United States NLM ID: 0370626 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1542-0086 (Electronic) Linking ISSN: 00063495 NLM ISO Abbreviation: Biophys J Subsets: MEDLINE

MeSH-Schlagworte: Lysine*/metabolism , Lysine*/chemistry , Protein Processing, Post-Translational* , Models, Molecular* , Proteins*/chemistry , Proteins*/metabolism , Software*, Protein Conformation

Exome Sequencing and Molecular Modeling Reveal Novel Loci in Familial Multiple Sclerosis: The Importance of BTNL3 and BTNL8 in Disease Pathogenesis.

Autoren: Torabi-Rahvar M Talebi S Salehi N et al.

Quelle: Molecular neurobiology [Mol Neurobiol] 2025 Dec 01; Vol. 63 (1), pp. 227. Date of Electronic Publication: 2025 Dec 01.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: Humana Press Country of Publication: United States NLM ID: 8900963 Publication Model: Electronic Cited Medium: Internet ISSN: 1559-1182 (Electronic) Linking ISSN: 08937648 NLM ISO Abbreviation: Mol Neurobiol Subsets: MEDLINE

MeSH-Schlagworte: Multiple Sclerosis*/genetics , Butyrophilins*/genetics , Butyrophilins*/chemistry , Butyrophilins*/metabolism , Exome Sequencing*/methods , Genetic Predisposition to Disease* , Models, Molecular* , Genetic Loci*/genetics, Humans ; Female ; Male ; Pedigree ; DNA Copy Number Variations/genetics ; Adult ; Middle Aged

Exploration of questionable backbone conformations in crystallographic structure models using a structural alphabet.

Autoren: Sarrau C Baillif M Mantel L et al.

Quelle: Acta crystallographica. Section D, Structural biology [Acta Crystallogr D Struct Biol] 2025 Dec 01; Vol. 81 (Pt 12), pp. 734-757. Date of Electronic Publication: 2025 Nov 25.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: John Wiley & Sons Country of Publication: United States NLM ID: 101676043 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2059-7983 (Electronic) Linking ISSN: 20597983 NLM ISO Abbreviation: Acta Crystallogr D Struct Biol Subsets: MEDLINE

MeSH-Schlagworte: Models, Molecular* , Proteins*/chemistry, Crystallography, X-Ray/methods ; Protein Conformation ; Databases, Protein

Comparative efficiency of structure activity relationship and proteochemometric modelling.

Autoren: Malakhov GS Karasev DA Sobolev BN

Quelle: Journal of molecular graphics & modelling [J Mol Graph Model] 2025 Dec; Vol. 141, pp. 109134. Date of Electronic Publication: 2025 Aug 06.

Publikationsart: Journal Article; Comparative Study

Info zur Zeitschrift: Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4243 (Electronic) Linking ISSN: 10933263 NLM ISO Abbreviation: J Mol Graph Model Subsets: MEDLINE

MeSH-Schlagworte: Proteins*/chemistry , Models, Molecular*, Ligands ; Structure-Activity Relationship ; Quantitative Structure-Activity Relationship

Comprehensive computational modeling and interactions mechanisms of GIPR homodimerization.

Autoren: Huang Z Du L Fu X et al.

Quelle: Journal of molecular graphics & modelling [J Mol Graph Model] 2025 Dec; Vol. 141, pp. 109150. Date of Electronic Publication: 2025 Aug 20.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4243 (Electronic) Linking ISSN: 10933263 NLM ISO Abbreviation: J Mol Graph Model Subsets: MEDLINE

MeSH-Schlagworte: Protein Multimerization* , Receptors, Gastrointestinal Hormone*/chemistry , Receptors, Gastrointestinal Hormone*/metabolism , Models, Molecular*, Humans ; Molecular Docking Simulation ; Protein Binding ; Molecular Dynamics Simulation

Geometry-Driven Attention Model with 3D Molecular Features for Multi-Property Prediction of OLED Materials.

Autoren: Cao Y Zhou Y Liu X et al.

Quelle: Journal of chemical information and modeling [J Chem Inf Model] 2025 Nov 24; Vol. 65 (22), pp. 12240-12255. Date of Electronic Publication: 2025 Oct 31.

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: Models, Molecular*, Deep Learning

Discovery of Novel MsbA Inhibitors with a Bivalent Molecular Generative Model.

Autoren: Qiu H Wang L Li B et al.

Quelle: Journal of chemical information and modeling [J Chem Inf Model] 2025 Nov 24; Vol. 65 (22), pp. 12179-12188. Date of Electronic Publication: 2025 Nov 03.

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: Drug Discovery* , Anti-Bacterial Agents*/pharmacology , Anti-Bacterial Agents*/chemistry , ATP-Binding Cassette Transporters*/antagonists & inhibitors , ATP-Binding Cassette Transporters*/metabolism , ATP-Binding Cassette Transporters*/chemistry , Models, Molecular* , Bacterial Proteins*/antagonists & inhibitors , Bacterial Proteins*/metabolism

RNAdvisor 2: A unified platform for RNA 3D model quality assessment using metrics, scoring functions, and meta-metrics.

Autoren: Bernard C Postic G Ghannay S et al.

Quelle: Scientific reports [Sci Rep] 2025 Nov 23; Vol. 15 (1), pp. 41487. Date of Electronic Publication: 2025 Nov 23.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE

MeSH-Schlagworte: Software* , RNA*/chemistry , Nucleic Acid Conformation* , Models, Molecular*, Internet

Modeling the dimerization of amyloid-β(1-40) and amyloid-β(1-42).

Autoren: Sommerfeld C Paul W

Quelle: The Journal of chemical physics [J Chem Phys] 2025 Nov 21; Vol. 163 (19).

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: MEDLINE

MeSH-Schlagworte: Amyloid beta-Peptides*/chemistry , Peptide Fragments*/chemistry , Protein Multimerization* , Models, Molecular*, Monte Carlo Method ; Thermodynamics ; Hydrogen Bonding ; Dimerization ; Protein Structure, Secondary

High-accuracy protein complex structure modeling based on sequence-derived structure complementarity.

Autoren: Hou M Xia Y Wang P et al.

Quelle: Nature communications [Nat Commun] 2025 Nov 19; Vol. 16 (1), pp. 10182. Date of Electronic Publication: 2025 Nov 19.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: Nature Pub. Group Country of Publication: England NLM ID: 101528555 Publication Model: Electronic Cited Medium: Internet ISSN: 2041-1723 (Electronic) Linking ISSN: 20411723 NLM ISO Abbreviation: Nat Commun Subsets: MEDLINE

MeSH-Schlagworte: Models, Molecular* , Proteins*/chemistry , Proteins*/metabolism , Computational Biology*/methods, Protein Conformation ; Deep Learning ; Databases, Protein ; Sequence Alignment

ADvisor: An Open-Source Tool for Applicability Domain Definition and Optimization in Molecular Predictive Modeling.

Autoren: Piazza L Poles C Bononi G et al.

Quelle: Journal of chemical information and modeling [J Chem Inf Model] 2025 Nov 10; Vol. 65 (21), pp. 11583-11600. Date of Electronic Publication: 2025 Oct 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: Models, Molecular* , Software*, Quantitative Structure-Activity Relationship ; Reproducibility of Results

Predicting side chain conformations in folded proteins by AlphaFold: Perspective and challenges.

Autoren: Maisuradze GG Thakur A Khatri K et al.

Quelle: Biophysical journal [Biophys J] 2025 Nov 04; Vol. 124 (21), pp. 3755-3771. Date of Electronic Publication: 2025 Sep 20.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: Cell Press Country of Publication: United States NLM ID: 0370626 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1542-0086 (Electronic) Linking ISSN: 00063495 NLM ISO Abbreviation: Biophys J Subsets: MEDLINE

MeSH-Schlagworte: Protein Folding* , Models, Molecular* , Proteins*/chemistry, Protein Conformation ; Databases, Protein

An Expanded Molecular Model for the Activation of Methyl-Coenzyme M Reductase.

Autoren: Shelton EB Yavari S Chou CW et al.

Quelle: Biochemistry [Biochemistry] 2025 Nov 04; Vol. 64 (21), pp. 4424-4436. Date of Electronic Publication: 2025 Oct 14.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: American Chemical Society Country of Publication: United States NLM ID: 0370623 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-4995 (Electronic) Linking ISSN: 00062960 NLM ISO Abbreviation: Biochemistry Subsets: MEDLINE

MeSH-Schlagworte: Oxidoreductases*/chemistry , Oxidoreductases*/metabolism , Oxidoreductases*/genetics , Models, Molecular* , Methanosarcina*/enzymology , Methanosarcina*/genetics , Archaeal Proteins*/chemistry , Archaeal Proteins*/metabolism , Archaeal Proteins*/genetics, Iron-Sulfur Proteins/chemistry ; Iron-Sulfur Proteins/metabolism ; Iron-Sulfur Proteins/genetics ; Escherichia coli/genetics

Building a dynamic model for EGFR-family dimerization using quantitative, live-cell fluorescence methods.

Autoren: Burns EA Matyas B Lidke DS et al.

Quelle: Biophysical journal [Biophys J] 2025 Nov 04; Vol. 124 (21), pp. 3508-3526. Date of Electronic Publication: 2025 Sep 15.

Publikationsart: Journal Article; Review

Info zur Zeitschrift: Publisher: Cell Press Country of Publication: United States NLM ID: 0370626 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1542-0086 (Electronic) Linking ISSN: 00063495 NLM ISO Abbreviation: Biophys J Subsets: MEDLINE

MeSH-Schlagworte: ErbB Receptors*/chemistry , ErbB Receptors*/metabolism , Protein Multimerization* , Models, Molecular*, Humans

SAPP: Structure Aware PTM Prediction.

Autoren: Choo Y Na S Paek E

Quelle: Computers in biology and medicine [Comput Biol Med] 2025 Nov; Vol. 198 (Pt A), pp. 111169. Date of Electronic Publication: 2025 Oct 08.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: Elsevier Country of Publication: United States NLM ID: 1250250 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-0534 (Electronic) Linking ISSN: 00104825 NLM ISO Abbreviation: Comput Biol Med Subsets: MEDLINE

MeSH-Schlagworte: Protein Processing, Post-Translational* , Proteins*/chemistry , Proteins*/metabolism , Computational Biology*/methods , Models, Molecular*, Databases, Protein ; Humans

RNAtive to recognize native-like structure in a set of RNA 3D models.

Autoren: Pielesiak J Antczak M Szachniuk M et al.

Quelle: Bioinformatics (Oxford, England) [Bioinformatics] 2025 Nov 01; Vol. 41 (11).

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: Oxford University Press Country of Publication: England NLM ID: 9808944 Publication Model: Print Cited Medium: Internet ISSN: 1367-4811 (Electronic) Linking ISSN: 13674803 NLM ISO Abbreviation: Bioinformatics Subsets: MEDLINE

MeSH-Schlagworte: RNA*/chemistry , Nucleic Acid Conformation* , Software* , Models, Molecular* , Computational Biology*/methods, Sequence Analysis, RNA/methods

Altai maral (Cervus elaphus sibiricus) chymosin structural characterization and modeling the enzyme interaction with the chymosin-sensitive regions of κ-caseins.

Autoren: Belenkaya SV M G I Borisevich SS et al.

Quelle: International journal of biological macromolecules [Int J Biol Macromol] 2025 Nov; Vol. 330 (Pt 4), pp. 148085. Date of Electronic Publication: 2025 Oct 03.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: Elsevier Country of Publication: Netherlands NLM ID: 7909578 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-0003 (Electronic) Linking ISSN: 01418130 NLM ISO Abbreviation: Int J Biol Macromol Subsets: MEDLINE

MeSH-Schlagworte: Chymosin*/chemistry , Chymosin*/metabolism , Chymosin*/genetics , Caseins*/chemistry , Caseins*/metabolism , Models, Molecular*, Animals ; Cattle ; Amino Acid Sequence ; Protein Binding ; Substrate Specificity ; Camelus ; Molecular Docking Simulation

Protein language model supervised motif-scaffolding design with GPDL.

Autoren: Zhang B Liu K Zheng Z et al.

Quelle: International journal of biological macromolecules [Int J Biol Macromol] 2025 Nov; Vol. 331 (Pt 2), pp. 148441. Date of Electronic Publication: 2025 Oct 20.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: Elsevier Country of Publication: Netherlands NLM ID: 7909578 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-0003 (Electronic) Linking ISSN: 01418130 NLM ISO Abbreviation: Int J Biol Macromol Subsets: MEDLINE

MeSH-Schlagworte: Proteins*/chemistry , Models, Molecular* , Protein Engineering*/methods, Amino Acid Motifs ; Sequence Alignment ; Protein Conformation

Assessing scoring metrics for AlphaFold2 and AlphaFold3 protein complex predictions.

Autoren: Genz LR Nair S Nagar N et al.

Quelle: Protein science : a publication of the Protein Society [Protein Sci] 2025 Nov; Vol. 34 (11), pp. e70327.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: Cold Spring Harbor Laboratory Press Country of Publication: United States NLM ID: 9211750 Publication Model: Print Cited Medium: Internet ISSN: 1469-896X (Electronic) Linking ISSN: 09618368 NLM ISO Abbreviation: Protein Sci Subsets: MEDLINE

MeSH-Schlagworte: Proteins*/chemistry , Models, Molecular* , Software* , Computational Biology*/methods, Protein Conformation ; Databases, Protein ; Protein Multimerization ; Protein Folding

TarMGDif: Target-Specific Molecular Graphs Generation Based on Diffusion Model.

Autoren: Wang S Zhang Y Liang D et al.

Quelle: IEEE journal of biomedical and health informatics [IEEE J Biomed Health Inform] 2025 Nov; Vol. 29 (11), pp. 7851-7862.

Publikationsart: Journal Article

Info zur Zeitschrift: Publisher: Institute of Electrical and Electronics Engineers Country of Publication: United States NLM ID: 101604520 Publication Model: Print Cited Medium: Internet ISSN: 2168-2208 (Electronic) Linking ISSN: 21682194 NLM ISO Abbreviation: IEEE J Biomed Health Inform Subsets: MEDLINE

MeSH-Schlagworte: Models, Molecular* , Computational Biology*/methods, Humans ; Proteins/chemistry ; Proteins/metabolism ; Algorithms