Computational Analysis and Conformational Modeling for Protein Structure and Interaction
Protein structure and interactions underpin the molecular logic of life, driving essential processes such as signal transduction, molecular recognition, and catalysis. Insights into this domain are pivotal for elucidating biological mechanisms, advancing therapeutic discovery, and enabling the ratio...
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| Formato: | Online |
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| Idioma: | inglês |
| Publicado em: |
MDPI - Multidisciplinary Digital Publishing Institute
2026
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| Acesso em linha: | ONIX_20260416T142754_9783725858255_3 |
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| description | Protein structure and interactions underpin the molecular logic of life, driving essential processes such as signal transduction, molecular recognition, and catalysis. Insights into this domain are pivotal for elucidating biological mechanisms, advancing therapeutic discovery, and enabling the rational design of engineered proteins. Experimental approaches notably X-ray crystallography, NMR spectroscopy, and cryo-EM together with recent AI-driven tools such as AlphaFold3, ESMFold, and RoseTTAFold All-Atom, have transformed protein structure determination. Nonetheless, these methods often struggle to capture the atomistic conformational dynamics that govern protein interactions. Computational analysis and conformational modelling bridge this gap, offering robust frameworks to simulate dynamics, predict conformational transitions, and interrogate molecular interactions at exceptional resolution. This Reprint, drawn from the Special Issue on “Computational Analysis and Conformational Modeling of Protein Structure and Interaction,” showcases cutting-edge research that extends the frontiers of structural biology, computational chemistry, and drug design. It highlights advances in modelling protein flexibility, exploring complex formation, integrating computational predictions with experimental validation, and harnessing AI for structure and interaction forecasting, collectively providing a timely resource for innovation in biotechnology and medicine. |
| format | Online |
| id | doab-20.500.12854ir-175048 |
| institution | Directory of Open Access Books |
| language | eng |
| publishDate | 2026 |
| publishDateRange | 2026 |
| publishDateSort | 2026 |
| publisher | MDPI - Multidisciplinary Digital Publishing Institute |
| publisherStr | MDPI - Multidisciplinary Digital Publishing Institute |
| record_format | ojs |
| spelling | doab-20.500.12854ir-1750482026-04-16T18:40:50Z Computational Analysis and Conformational Modeling for Protein Structure and Interaction Agoni, Clement Bera, Indrani Protein structure prediction Drug discovery targeting proteins Structural bioinformatics Molecular dynamics simulations Protein-protein interactions Protein-ligand binding Conformational dynamics Molecular docking studies thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general Protein structure and interactions underpin the molecular logic of life, driving essential processes such as signal transduction, molecular recognition, and catalysis. Insights into this domain are pivotal for elucidating biological mechanisms, advancing therapeutic discovery, and enabling the rational design of engineered proteins. Experimental approaches notably X-ray crystallography, NMR spectroscopy, and cryo-EM together with recent AI-driven tools such as AlphaFold3, ESMFold, and RoseTTAFold All-Atom, have transformed protein structure determination. Nonetheless, these methods often struggle to capture the atomistic conformational dynamics that govern protein interactions. Computational analysis and conformational modelling bridge this gap, offering robust frameworks to simulate dynamics, predict conformational transitions, and interrogate molecular interactions at exceptional resolution. This Reprint, drawn from the Special Issue on “Computational Analysis and Conformational Modeling of Protein Structure and Interaction,” showcases cutting-edge research that extends the frontiers of structural biology, computational chemistry, and drug design. It highlights advances in modelling protein flexibility, exploring complex formation, integrating computational predictions with experimental validation, and harnessing AI for structure and interaction forecasting, collectively providing a timely resource for innovation in biotechnology and medicine. 2026-04-16T18:40:43Z 2026-04-16T18:40:43Z 2025 book ONIX_20260416T142754_9783725858255_3 9783725858255 9783725858262 https://directory.doabooks.org/handle/20.500.12854/175048 eng application/octet-stream Attribution 4.0 International https://mdpi.com/books/ https://mdpi.com/books/pdfview/book/11948 MDPI - Multidisciplinary Digital Publishing Institute 10.3390/books978-3-7258-5826-2 10.3390/books978-3-7258-5826-2 46cabcaa-dd94-4bfe-87b4-55023c1b36d0 9783725858255 9783725858262 228 CH open access |
| spellingShingle | Protein structure prediction Drug discovery targeting proteins Structural bioinformatics Molecular dynamics simulations Protein-protein interactions Protein-ligand binding Conformational dynamics Molecular docking studies thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general Computational Analysis and Conformational Modeling for Protein Structure and Interaction |
| title | Computational Analysis and Conformational Modeling for Protein Structure and Interaction |
| title_full | Computational Analysis and Conformational Modeling for Protein Structure and Interaction |
| title_fullStr | Computational Analysis and Conformational Modeling for Protein Structure and Interaction |
| title_full_unstemmed | Computational Analysis and Conformational Modeling for Protein Structure and Interaction |
| title_short | Computational Analysis and Conformational Modeling for Protein Structure and Interaction |
| title_sort | computational analysis and conformational modeling for protein structure and interaction |
| topic | Protein structure prediction Drug discovery targeting proteins Structural bioinformatics Molecular dynamics simulations Protein-protein interactions Protein-ligand binding Conformational dynamics Molecular docking studies thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general |
| topic_facet | Protein structure prediction Drug discovery targeting proteins Structural bioinformatics Molecular dynamics simulations Protein-protein interactions Protein-ligand binding Conformational dynamics Molecular docking studies thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general |
| url | ONIX_20260416T142754_9783725858255_3 |