Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Rebecca M, Twidale"'
Autor:
Silvia Gervasoni, Eric J. M. Lang, Adrian J. Mulholland, Reynier Suardíaz, James Spencer, Charlotte K. Colenso, Zongfan Yang, Rebecca M. Twidale
Publikováno v:
Yang, Z, Twidale, R M, Gervasoni, S, Suardíaz, R, Colenso, C K, Lang, E J M, Spencer, J & Mulholland, A J 2021, ' Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins ', Journal of Chemical Information and Modeling, vol. 61, no. 11, pp. 5658-5672 . https://doi.org/10.1021/acs.jcim.1c01109
Zinc metalloproteins are ubiquitous, with protein zinc centers of structural and functional importance, involved in interactions with ligands and substrates and often of pharmacological interest. Biomolecular simulations are increasingly prominent in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::59458a45589ff68f2d3ba1ccc3254d0a
https://doi.org/10.1021/acs.jcim.1c01109
https://doi.org/10.1021/acs.jcim.1c01109
Publikováno v:
Twidale, R M, Hinchliffe, P, Spencer, J & Mulholland, A J 2021, ' Crystallography and QM/MM Simulations Identify Preferential Binding of Hydrolyzed Carbapenem and Penem Antibiotics to the L1 Metallo-β-Lactamase in the Imine Form ', Journal of Chemical Information and Modeling, vol. 61, no. 12, pp. 5988-5999 . https://doi.org/10.1021/acs.jcim.1c00663
Widespread bacterial resistance to carbapenem antibiotics is an increasing global health concern. Resistance has emerged due to carbapenem-hydrolyzing enzymes, including metallo-β-lactamases (MβLs), but despite their prevalence and clinical importa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1a802f9114e53165b4e40b5139c35bd3
https://research-information.bris.ac.uk/en/publications/5ee4d6c2-b3a1-48ab-a53d-619bd4f24f93
https://research-information.bris.ac.uk/en/publications/5ee4d6c2-b3a1-48ab-a53d-619bd4f24f93
Autor:
Petra Lukacik, Victor Mikhailov, Tika R. Malla, Fernanda Duarte, Rebecca M. Twidale, Claire Strain-Damerell, Alessio Lodola, Deborah K. Shoemark, Vicent Moliner, Christopher J. Schofield, Martin A. Walsh, Helen M. Deeks, Luigi Genovese, Tobias John, Rebecca K. Walters, C. David Owen, David R. Glowacki, Garrett M. Morris, James Spencer, William Dawson, Marc A. Moesser, Adrian J. Mulholland, H. T. Henry Chan, Takahito Nakajima, Eidarus Salah, Tristan Johnston-Wood, Katarzyna Świderek, Richard B. Sessions
Publikováno v:
Chan, H T H, Moesser, M A, Walters, R K, Malla, T R, Twidale, R M, John, T, Deeks, H M, Johnston-Wood, T, Mikhailov, V, Sessions, R B, Dawson, W, Salah, E, Lukacik, P, Strain-Damerell, C, Owen, C D, Nakajima, T, Świderek, K, Lodola, A, Moliner, V, Glowacki, D R, Spencer, J, Walsh, M A, Schofield, C J, Genovese, L, Shoemark, D K, Mulholland, A J, Duarte, F & Morris, G M 2021, ' Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding ', Chemical Science, vol. 12, no. 41, pp. 13686-13703 . https://doi.org/10.1039/D1SC03628A, https://doi.org/10.1039/d1sc03628a
The main protease (Mpro) of SARS-CoV-2 is central to viral maturation and is a promising drug target, but little is known about structural aspects of how it binds to its 11 natural cleavage sites. We used biophysical and crystallographic data and an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50c512a698daef6740becef11c04e70c
https://research-information.bris.ac.uk/en/publications/49ca35cb-c19f-4d6d-bcab-d61edab231ca
https://research-information.bris.ac.uk/en/publications/49ca35cb-c19f-4d6d-bcab-d61edab231ca
Autor:
Eidarus Salah, Adrian J. Mulholland, Petra Lukacik, Rebecca M. Twidale, Takahito Nakajima, Vicent Moliner, David R. Glowacki, Katarzyna Swiderek, Luigi Genovese, Claire Strain-Damerell, David R. Owen, Tristan Johnston-Wood, Richard B. Sessions, H. T. Henry Chan, Martin A. Walsh, Victor A. Mikhailov, Rebecca K. Walters, Tika R. Malla, Fernanda Duarte, Helen M. Deeks, Garrett M. Morris, William Dawson, Christopher J. Schofield, Marc A. Moesser, Tobias John, Alessio Lodola, Deborah K. Shoemark
Publikováno v:
Repositori Universitat Jaume I
Universitat Jaume I
Universitat Jaume I
The main protease (Mpro) of SARS-CoV-2 is central to its viral lifecycle and is a promising drug target, but little is known concerning structural aspects of how it binds to its 11 natural cleavage sites. We used biophysical and crystallographic data
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5cf8072372b994f2ab75956fda0782e4
Autor:
H T Henry, Chan, Marc A, Moesser, Rebecca K, Walters, Tika R, Malla, Rebecca M, Twidale, Tobias, John, Helen M, Deeks, Tristan, Johnston-Wood, Victor, Mikhailov, Richard B, Sessions, William, Dawson, Eidarus, Salah, Petra, Lukacik, Claire, Strain-Damerell, C David, Owen, Takahito, Nakajima, Katarzyna, Świderek, Alessio, Lodola, Vicent, Moliner, David R, Glowacki, James, Spencer, Martin A, Walsh, Christopher J, Schofield, Luigi, Genovese, Deborah K, Shoemark, Adrian J, Mulholland, Fernanda, Duarte, Garrett M, Morris
Publikováno v:
Chemical Science
The main protease (Mpro) of SARS-CoV-2 is central to viral maturation and is a promising drug target, but little is known about structural aspects of how it binds to its 11 natural cleavage sites. We used biophysical and crystallographic data and an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::f23645c9d6dffc0b657e176904c08e7f
https://pubmed.ncbi.nlm.nih.gov/34760153
https://pubmed.ncbi.nlm.nih.gov/34760153
Publikováno v:
Chemical Science
Voice, A T, Tresadern, G, Twidale, R M, van Vlijmen, H & Mulholland, A J 2021, ' Mechanism of covalent binding of ibrutinib to Bruton's tyrosine kinase revealed by QM/MM calculations ', Chemical Science, vol. 12, no. 15, pp. 5511-5516 . https://doi.org/10.1039/D0SC06122K, https://doi.org/10.1039/d0sc06122k
Voice, A T, Tresadern, G, Twidale, R M, van Vlijmen, H & Mulholland, A J 2021, ' Mechanism of covalent binding of ibrutinib to Bruton's tyrosine kinase revealed by QM/MM calculations ', Chemical Science, vol. 12, no. 15, pp. 5511-5516 . https://doi.org/10.1039/D0SC06122K, https://doi.org/10.1039/d0sc06122k
Ibrutinib is the first covalent inhibitor of Bruton's tyrosine kinase (BTK) to be used in the treatment of B-cell cancers. Understanding the mechanism of covalent inhibition will aid in the design of safer and more selective covalent inhibitors that
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::49f7beb583eb514101937e37e24b7f8d
https://doi.org/10.26434/chemrxiv.13149893.v1
https://doi.org/10.26434/chemrxiv.13149893.v1
Generating electrical current from mechanically forced variation of the contact area of electrode/electrolyte interface underpins one of the scenarios of harvesting electrical current from walking. We develop here theory of an electrical shoe with a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b0466c0cb7fd879f7b82a5cb99bb8bfe
http://hdl.handle.net/10044/1/48336
http://hdl.handle.net/10044/1/48336