Search Results - "Oehme, Daniel P."

Differences in protein structural regions that impact functional specificity in GT2 family β-glucan synthases by Oehme, Daniel P, Shafee, Thomas, Downton, Matthew T, Bacic, Antony, Doblin, Monika S

“…Most cell wall and secreted β-glucans are synthesised by the CAZy Glycosyltransferase 2 family (www.cazy.org), with different members catalysing the formation…”
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An evaluation of the structures of cellulose generated by the CHARMM force field: comparisons to in planta cellulose by Oehme, Daniel P., Yang, Hui, Kubicki, James D.

“…Molecular dynamics simulations of cellulose regularly sample a conformational space different to the crystal structures they were initiated from, with changes…”
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Effect of atomic charge, solvation, entropy, and ligand protonation state on MM-PB(GB)SA binding energies of HIV protease by Oehme, Daniel P., Brownlee, Robert T. C., Wilson, David J. D.

“…The molecular mechanics‐Poisson‐Boltzmann surface area (MM‐PBSA) and MM‐generalized‐Born surface area (MM‐GBSA) approaches are commonly used in molecular…”
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Unique Aspects of the Structure and Dynamics of Elementary IβCellulose Microfibrils Revealed by Computational Simulations by Oehme, Daniel P., Downton, Matthew T., Doblin, Monika S., Wagner, John, Gidley, Michael J., Bacic, Antony

“…The question of how many chains an elementary cellulose microfibril contains is critical to understanding the molecular mechanism(s) of cellulose biosynthesis…”
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Hydrogen bonds and twist in cellulose microfibrils by Kannam, Sridhar Kumar, Oehme, Daniel P., Doblin, Monika S., Gidley, Michael J., Bacic, Antony, Downton, Matthew T.

“…•The role of intra chain hydrogen bonds on the twist of cellulose was studied.•Multiple methods are used to explore the role of particular hydrogen bonds.•No…”
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Gaining insight into cell wall cellulose macrofibril organisation by simulating microfibril adsorption by Oehme, Daniel P, Doblin, Monika S, Wagner, John, Bacic, Antony, Downton, Matthew T, Gidley, Michael J

“…One of the most important interactions within the paracrystalline matrix of the plant cell wall occurs between cellulose microfibrils to allow for the…”
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Pharmacophore Identification and Structure–Activity Relationship Analysis of a Series of Substituted Azaindoles as Inhibitors of Trypanosoma brucei by Ferrins, Lori, Diaz, Rosario, Cordon-Obras, Carlos, Rojas-Barros, Domingo, Quotadamo, Antonio, Oehme, Daniel P., Ceballos-Pérez, Gloria, Swaminathan, Uma, Pérez-Moreno, Guiomar, Bosch-Navarrete, Cristina, García-Hernández, Raquel, Gomez-Liñan, Claudia, Saura, Andreu, Ruiz-Perez, Luis Miguel, Gamarro, Francisco, Martinez-Martinez, Maria Santos, Manzano, Pilar, González-Pacanowska, Dolores, Navarro, Miguel, Pollastri, Michael P.

“…Human African trypanosomiasis is among the World Health Organization’s designated neglected tropical diseases. Repurposing strategies are often employed in…”
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Correction to: An evaluation of the structures of cellulose generated by the CHARMM force field: comparisons to in planta cellulose by Oehme, Daniel P., Yang, Hui, Kubicki, James D.

“…In the original publication of the article, the authors have not properly acknowledged the funding sources in the acknowledgments. Hence, the updated…”
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Effect of Structural Stress on the Flexibility and Adaptability of HIV-1 Protease by Oehme, Daniel P., Wilson, David J. D., Brownlee, Robert T. C.

“…Resistance remains a major issue with regards to HIV-1 protease, despite the availability of numerous HIV-1 protease inhibitors and copious amounts of…”
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Can cyclic HIV protease inhibitors bind in a non-preferred form? An ab initio, DFT and MM-PB(GB)SA study by Oehme, Daniel P., Brownlee, Robert T. C., Wilson, David J. D.

“…X-ray crystallography studies have identified that most cyclic inhibitors of HIV protease (including cyclic ureas) bind in a symmetric manner, however some…”
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Binding of an RNA pol II Ligand to the WW Domain of Pin1 Using Molecular Dynamics Docking Simulations by Ng, Chai Ann, Oehme, Daniel P, Kato, Yusuke, Tanokura, Masaru, Brownlee, Robert T. C

“…A novel docking protocol using a long, all atom molecular dynamics (MD) simulation, in an explicit solvent medium, without using any distance constraints is…”
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Differences in protein structural regions that impact functional specificity in GT2 family [beta]-glucan synthases by Oehme, Daniel P, Shafee, Thomas, Downton, Matthew T, Bacic, Antony, Doblin, Monika S

“…Most cell wall and secreted [beta]-glucans are synthesised by the CAZy Glycosyltransferase 2 family (www.cazy.org), with different members catalysing the…”
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Unique Aspects of the Structure and Dynamics of Elementary Iβ Cellulose Microfibrils Revealed by Computational Simulations1[OPEN] by Oehme, Daniel P., Downton, Matthew T., Doblin, Monika S., Wagner, John, Gidley, Michael J., Bacic, Antony

“…With a reinterpretation of experimental data, computational dynamics studies suggest elementary cellulose microfibrils contain between 18 and 24 chains. The…”
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