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Academic Journal

Special Issue "Molecular Simulation and Modeling".

Authors : Borówko M; Department of Theoretical Chemistry, Institute of Chemical Sciences, Faculty of Chemistry, Maria Curie-Skłodowska University in Lublin, 20-031 Lublin, Poland.

Subjects: Molecular Dynamics Simulation* ; Models, Molecular*; Humans

Source: International journal of molecular sciences [Int J Mol Sci] 2025 Feb 23; Vol. 26 (5). Date of Electronic Publication: 2025 Feb 23.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

Supramolecular Structure of Sulfonamide-Substituted Silatranes: Quantum Chemical DFT Calculations.

Authors : Chipanina NN; A.E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, 1 Favorsky Street, 664033 Irkutsk, Russia.; Adamovich SN

Subjects: Sulfonamides*/Sulfonamides*/Sulfonamides*/chemistry ; Density Functional Theory* ; Models, Molecular*

Source: International journal of molecular sciences [Int J Mol Sci] 2024 Nov 06; Vol. 25 (22). Date of Electronic Publication: 2024 Nov 06.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

AI-Driven Deep Learning Techniques in Protein Structure Prediction.

Authors : Chen L; College of Computing and Software Engineering, Kennesaw State University, Marietta, GA 30060, USA.; Li Q

Subjects: Deep Learning* ; Proteins*/Proteins*/Proteins*/chemistry ; Protein Conformation*

Source: International journal of molecular sciences [Int J Mol Sci] 2024 Aug 01; Vol. 25 (15). Date of Electronic Publication: 2024 Aug 01.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

EGG: Accuracy Estimation of Individual Multimeric Protein Models Using Deep Energy-Based Models and Graph Neural Networks.

Authors : Siciliano AJ; Department of Computer Science, University of Miami, 1365 Memorial Drive, Coral Gables, FL 33124, USA.; Zhao C

Subjects: Neural Networks, Computer* ; Proteins*/Proteins*/Proteins*/chemistry ; Proteins*/Proteins*/Proteins*/metabolism

Source: International journal of molecular sciences [Int J Mol Sci] 2024 Jun 06; Vol. 25 (11). Date of Electronic Publication: 2024 Jun 06.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

Structural Models for a Series of Allosteric Inhibitors of IGF1R Kinase.

Authors : Verma J; Department of Chemical Engineering and Bioengineering, University of New Hampshire, Durham, NH 03824, USA.; Vashisth H

Subjects: Models, Molecular* ; Protein Kinase Inhibitors*/Protein Kinase Inhibitors*/Protein Kinase Inhibitors*/chemistry ; Protein Kinase Inhibitors*/Protein Kinase Inhibitors*/Protein Kinase Inhibitors*/pharmacology

Source: International journal of molecular sciences [Int J Mol Sci] 2024 May 14; Vol. 25 (10). Date of Electronic Publication: 2024 May 14.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

Improving AlphaFold Predicted Contacts for Alpha-Helical Transmembrane Proteins Using Structural Features.

Authors : Sawhney A; Department of Computer and Information Sciences, University of Delaware, Smith Hall, 18 Amstel Avenue, Newark, DE 19716, USA.; Li J

Subjects: Membrane Proteins*/Membrane Proteins*/Membrane Proteins*/chemistry ; Membrane Proteins*/Membrane Proteins*/Membrane Proteins*/metabolism ; Models, Molecular*

Source: International journal of molecular sciences [Int J Mol Sci] 2024 May 11; Vol. 25 (10). Date of Electronic Publication: 2024 May 11.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

Convenient Preparation, Thermal Properties and X-ray Structure Determination of 2,3-Dihydro-5,6,7,8-tetranitro-1,4-benzodioxine (TNBD): A Promising High-Energy-Density Material.

Authors : Šarlauskas J; Department of Xenobiotics Biochemistry, Institute of Biochemistry of Vilnius University, Sauletekio 7, LT-10257 Vilnius, Lithuania.

Subjects: Models, Molecular*; Crystallography, X-Ray/Crystallography, X-Ray/Crystallography, X-Ray/methods ; Spectroscopy, Fourier Transform Infrared

Source: International journal of molecular sciences [Int J Mol Sci] 2024 May 07; Vol. 25 (10). Date of Electronic Publication: 2024 May 07.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

The Construction of a Molecular Model for the Ternary Protein Complex of Intrinsic Coagulation Pathway Factors Provides Novel Insights for the Pathogenesis of Cross-Reactive Material Positive Coagulation Factor Mutations.

Authors : Jiang S; State Key Laboratory of Microbial Metabolism & Joint International Research Laboratory of Metabolic and Developmental Sciences, School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai 200240, China.; Li F

Subjects: Mutation* ; Factor VIIIa*/Factor VIIIa*/Factor VIIIa*/chemistry ; Factor VIIIa*/Factor VIIIa*/Factor VIIIa*/genetics

Source: International journal of molecular sciences [Int J Mol Sci] 2025 May 28; Vol. 26 (11). Date of Electronic Publication: 2025 May 28.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

Structure-Property Relationships in Zwitterionic Pyridinium-Triazole Ligands: Insights from Crystal Engineering and Hirshfeld Surface Analysis.

Authors : Delgado GE; Departamento de Química, Facultad de Ciencias, Universidad de los Andes, Mérida 5101, Venezuela.; Cisterna J

Subjects: Triazoles*/Triazoles*/Triazoles*/chemistry ; Pyridinium Compounds*/Pyridinium Compounds*/Pyridinium Compounds*/chemistry; Ligands

Source: International journal of molecular sciences [Int J Mol Sci] 2025 May 27; Vol. 26 (11). Date of Electronic Publication: 2025 May 27.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

Streamlined Postprocessing of NMR Structures with the Molecular Restrainer: A Universal Tool for High-Quality Protein-Ligand Models and Non-Standard Amino Acid Residues.

Authors : Mareš J; Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria.; Tarang GS

Subjects: Proteins*/Proteins*/Proteins*/chemistry ; Software* ; Amino Acids*/Amino Acids*/Amino Acids*/chemistry

Source: International journal of molecular sciences [Int J Mol Sci] 2025 May 26; Vol. 26 (11). Date of Electronic Publication: 2025 May 26.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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نتائج البحث

فلترة النتائج

Special Issue "Molecular Simulation and Modeling".

Supramolecular Structure of Sulfonamide-Substituted Silatranes: Quantum Chemical DFT Calculations.

AI-Driven Deep Learning Techniques in Protein Structure Prediction.

EGG: Accuracy Estimation of Individual Multimeric Protein Models Using Deep Energy-Based Models and Graph Neural Networks.

Structural Models for a Series of Allosteric Inhibitors of IGF1R Kinase.

Improving AlphaFold Predicted Contacts for Alpha-Helical Transmembrane Proteins Using Structural Features.

Convenient Preparation, Thermal Properties and X-ray Structure Determination of 2,3-Dihydro-5,6,7,8-tetranitro-1,4-benzodioxine (TNBD): A Promising High-Energy-Density Material.

The Construction of a Molecular Model for the Ternary Protein Complex of Intrinsic Coagulation Pathway Factors Provides Novel Insights for the Pathogenesis of Cross-Reactive Material Positive Coagulation Factor Mutations.

Structure-Property Relationships in Zwitterionic Pyridinium-Triazole Ligands: Insights from Crystal Engineering and Hirshfeld Surface Analysis.

Streamlined Postprocessing of NMR Structures with the Molecular Restrainer: A Universal Tool for High-Quality Protein-Ligand Models and Non-Standard Amino Acid Residues.

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