1 10 2 https://urss.warwick.ac.uk/files/original/3977682e99d57422f25468fec5c02600.pdf df766ee911167f7272ba44c9b3088463 Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Science, Engineering and Medicine Presentation Meta Tags Meta tags Protein dynamics, Computer simulations, Enzyme research, Drug discovery, Antibiotics, Protein flexibility, Molecular modelling, Catalysis, Protein design, Structural modelling, Bioinformatics, Computational chemistry, Protein function, Enzyme flexibility, Biotechnology, Synthetic biology, Protein structures, Protein–ligand interactions, Enzyme engineering, Molecular biology, Molecular Dynamics, AMBER, Protein Simulation, Computational Biochemistry, Structural Biology, NRPS, Nonribosomal Peptide Synthetase, Adenylation, Thiolation, ATP, Magnesium coordination, PPant arm, Enzyme Mechanism, Conformational Dynamics, High Performance Computing, ChimeraX, cpptraj, Parameterisation, Force Fields, Protein Engineering Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Molecular Dynamics-Driven Engineering in Non-ribosomal Peptide Synthetase 5N9X Description An account of the resource This project involved applying Molecular Dynamics (MD) simulations to study the Streptomyces adenylation–thiolation domain (PDB 5N9X) in non-ribosomal peptide synthetase (NRPS) pathways. Developed and implemented full MD workflows using the AMBER software suite on high-performance computing clusters, including parameterisation of ligands, system minimisation, equilibration, and production runs. Investigated substrate adenylation and thiolation steps, analysing conformational dynamics and catalytic geometries using Chimera and cpptraj. Creator An entity primarily responsible for making the resource Naim Ahmed Date A point or period of time associated with an event in the lifecycle of the resource 2025 Catalysis Engineering molecular Naim Ahmed peptide synthetase thiolation step https://urss.warwick.ac.uk/files/original/155ccd1384368dc45b316c134abab3b5.pdf 62b89ae4d7bbbddc28e8525d31f3726a Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Science, Engineering and Medicine Academic Poster An academic poster Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Methods to Investigate Carbon Dioxide Sensitivity in wild-type and mutated forms of Connexin 50 Subject The topic of the resource Life Sciences Creator An entity primarily responsible for making the resource Sahar Uppal Date A point or period of time associated with an event in the lifecycle of the resource 2023 Carbon Dioxide connexin 50 DNA Life Sciences molecular Sahar Uppla