Items where Subject is "Molecular simulation"

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Akher, F. B. and Farrokhzadeh, A. and Ravenscroft, N. and Kuttel, M. M. (2022) Deciphering the Mechanism of Binding Selectivity of Chlorofluoroacetamide-Based Covalent Inhibitors toward L858R/T790M Resistance Mutation., J. Chem. Inf. Model., 62, 997-1013, American Chemical Society.

Akher, Farideh Badichi and Farrokhzadeh, Abdolkarim and Ravenscroft, Neil and Kuttel, Michelle (2019) A Mechanistic Study of a Potent and Selective Epidermal Growth Factor Receptor Inhibitor against the L858R/T790M Resistance Mutation, Biochemistry, 58, 4246-4259, American Chemical Society.

Akher, Farideh Badichi and Farrokhzadeh, Abdolkarim and Ravenscroft, Neil and Kuttel, Michelle (2020) Mechanistic Study of Potent Fluorinated EGFR Kinase Inhibitors with a Quinazoline Scaffold against L858R/T790M/C797S Resistance Mutation: Unveiling the Fluorine Substituents Cooperativity Effect on the Inhibitory Activity., Journal of Physical Chemistry B, 124, 5813–5824, American Chemical Society.

Anderson, Taigh and Jiang, Hao and Ní Cheallaigh, Aisling and Bengtsson, Dennis and Oscarson, Stefan and Cairns, Chantelle and St. Michael, Frank and Cox, Andrew and Kuttel, Michelle M. (2024) Formation and immunological evaluation of Moraxella catarrhalis glycoconjugates based on synthetic oligosaccharides, Carbohydrate Polymers, 332, 121928, Elsevier.

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Fourie, Alexander Rees (2020) Computational Analysis of Escherichia coli O25 and O25b Carbohydrate Antigens using the CHARMM36 and GLYCAM06 Force Fields, MSc.

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Gasperini, Gianmarco and Massai, Luisa and De Simone, Daniele and Raso, Maria Michelina and Palmieri, Elena and Alfini, Renzo and Rossi, Omar and Ravenscroft, Neil and Kuttel, Michelle M. and Micoli, Francesca (2024) O-Antigen decorations in Salmonella enterica play a key role in eliciting functional immune responses against heterologous serovars in animal models, Front. Cell. Infect. Microbiol., Sec. Molecular Bacterial Pathogenesis, 14, Frontiers.

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Hlozek, Jason and Owen, Sarah and Ravenscroft, Neil and Kuttel, Michelle M. (2020) Molecular Modeling of the Shigella flexneri Serogroup 3 and 5 O-Antigens and Conformational Relationships for a Vaccine Containing Serotypes 2a and 3a., Vaccines, 8, MDPI.

Hao, L. and Kuttel, M. M. and Ravenscroft, N. and Thompson, A. and Prasad, A. K. and Gangollo, S. and Tan, C. and Cooper, D. and Watson, W. and Liberator, P. and Pride, M. and Jansen, K. U. and Anderson, A. S. and Scully, I. (2022) Streptococcus pneumoniae serotype 15B polysaccharide conjugate elicits a cross-functional immune response against serotype 15C but not 15A., Vaccine, 40, 4872-4880, Elsevier.

Hlozek, Jason and Ravenscroft, Neil and Kuttel, Michelle (2019) Modeling the conformations of Neisseria meningitidis serogroup a CPS and a carba-analogue: Implications for vaccine development, Carbohydrate Research, 486, Elsevier.

Hlozek, Jason and Ravenscroft, Neil and Kuttel, Michelle M. (2020) Effects of Glucosylation and O-Acetylation on the Conformation of Shigella flexneri Serogroup 2 O-Antigen Vaccine Targets, Journal of Physical Chemistry B, 124, 2806−2814, American Chemical Society.

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Kuttel, M.M. (2022) Comparative molecular modelling of capsular polysaccharide conformations in Streptococcus suis serotypes 1, 2, 1/2 and 14 identifies common epitopes for antibody binding., Front. Mol. Biosci., 9, Frontiers.

Kuttel, Michelle M. and Casadevall, Arturo and Oscarson, Stefan (2020) Cryptococcus neoformans capsular GXM conformation and epitope presentation: a molecular modelling study, Molecules, 25, MDPI.

Kuttel, Michelle M. and Ravenscroft, Neil and Berti, Francesco (2021) Molecular modeling provides insights into the loading of sialic acid-containing antigens onto CRM197: the role of chain flexibility in conjugation efficiency and glycoconjugate architecture., Glycoconjugate Journal, 38, 411–419, Springer.

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Lazar, R. D. and Akher, F. B. and Ravenscroft, N. and Kuttel, M. M. (2022) Carbohydrate Force Fields: The Role of Small Partial Atomic Charges in Preventing Conformational Collapse., J. Chem. Theory Comput., 18, 1156-1172, American Chemical Society.

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Richardson, N. I. and Kuttel, M. M. and Ravenscroft, N. (2022) Modeling of pneumococcal serogroup 10 capsular polysaccharide molecular conformations provides insight into epitopes and observed cross-reactivity., Front. Mol. Biosci., 9, Frontiers.

Richardson, N. I. and Kuttel, M. M. and St Michael, F. and Carins, C. and Cox, A. D. and Ravenscroft, N. (2021) Cross-reactivity of Haemophilus influenzae type a and b polysaccharides: molecular modeling and conjugate immunogenicity studies., Glycoconjugate Journal, Springer Verlag (Germany).

Richardson, N. I. and Ravenscroft, N. and Arato, V. and Oldrini, D. and Micoli, F. and Kuttel, M. M. (2021) Conformational and Immunogenicity Studies of the Shigella flexneri Serogroup 6 O-Antigen: The Effect of O-Acetylation., Vaccines, 9, 432, MDPI.

Richardson, Nichole I. and Ravenscroft, Neil and Kuttel, Michelle M. (2023) Conformational comparisons of Pasteurella multocida types B and E and structurally related capsular polysaccharides, Glycobiology, 33, 745–754, Oxford University Press.