James Spencer

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 56

Top Topics

Molecular Dynamics Simulations

Multidrug Resistant

Klebsiella Pneumoniae

Top Venues

Journal of chemical information and modeling

Nature microbiology

Journal of medicinal chemistry

This page only lists publications with an associated author ORCID identifier.

Publications

Bundit Kamsri, Pharit Kamsri, Auradee Punkvang, Aunlika Chimprasit, Patchreenart Saparpakorn, Supa Hannongbua, James Spencer, Ana Sofia F Oliveira, Adrian J Mulholland, Pornpan Pungpo
Signal Propagation in the ATPase Domain of Mycobacterium tuberculosis DNA Gyrase from Dynamical-Nonequilibrium Molecular Dynamics Simulations. Biochemistry 63 (11) (2024)
Xiaoxin Chen, Xiaodong Huang, Qinhai Ma, Petr Kuzmič, Biao Zhou, Sai Zhang, Jizheng Chen, Jinxin Xu, Bin Liu, Haiming Jiang, Wenjie Zhang, Chunguang Yang, Shiguan Wu, Jianzhou Huang, Haijun Li, Chaofeng Long, Xin Zhao, Hongrui Xu, Yanan Sheng, Yaoting Guo, Chuanying Niu, Lu Xue, Yong Xu, Jin-Song Liu, Tian-Yu Zhang, James Spencer, Zhenzhen Zhu, Wenbing Deng, Xinwen Chen, Shu-Hui Chen, Nan-Shan Zhong, Xiaoli Xiong, Zi-Feng Yang
Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir. Nature microbiology 9 (4) (2024)
Bundit Kamsri, Pharit Kamsri, Auradee Punkvang, Aunlika Chimprasit, Patchreenart Saparpakorn, Supa Hannongbua, James Spencer, Ana Sofia F Oliveira, Adrian J Mulholland, Pornpan Pungpo
Signal Propagation in the ATPase Domain of Mycobacterium tuberculosis DNA Gyrase from Dynamical-Nonequilibrium Molecular Dynamics Simulations. Biochemistry (2024)
Xiaoxin Chen, Xiaodong Huang, Qinhai Ma, Petr Kuzmič, Biao Zhou, Sai Zhang, Jizheng Chen, Jinxin Xu, Bin Liu, Haiming Jiang, Wenjie Zhang, Chunguang Yang, Shiguan Wu, Jianzhou Huang, Haijun Li, Chaofeng Long, Xin Zhao, Hongrui Xu, Yanan Sheng, Yaoting Guo, Chuanying Niu, Lu Xue, Yong Xu, Jin-Song Liu, Tian-Yu Zhang, James Spencer, Zhenzhen Zhu, Wenbing Deng, Xinwen Chen, Shu-Hui Chen, Nan-Shan Zhong, Xiaoli Xiong, Zi-Feng Yang
Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir. Nature microbiology 9 (4) (2024)
Valentina Villamil, Maria-Agustina Rossi, Maria F Mojica, Philip Hinchliffe, Verónica Martínez, Valerie Castillo, Cecilia Saiz, Claudia Banchio, Mario A Macías, James Spencer, Robert A Bonomo, Alejandro Vila, Diego Martín Moreno, Graciela Mahler
Rational Design of Benzobisheterocycle Metallo-β-Lactamase Inhibitors: A Tricyclic Scaffold Enhances Potency against Target Enzymes. Journal of medicinal chemistry (2024)
Valentina Villamil, Maria-Agustina Rossi, Maria F Mojica, Philip Hinchliffe, Verónica Martínez, Valerie Castillo, Cecilia Saiz, Claudia Banchio, Mario A Macías, James Spencer, Robert A Bonomo, Alejandro Vila, Diego Martín Moreno, Graciela Mahler
Rational Design of Benzobisheterocycle Metallo-β-Lactamase Inhibitors: A Tricyclic Scaffold Enhances Potency against Target Enzymes. Journal of medicinal chemistry 67 (5) (2024)
Bongkochawan Pakamwong, Paptawan Thongdee, Bundit Kamsri, Nareudon Phusi, Somjintana Taveepanich, Kampanart Chayajarus, Pharit Kamsri, Auradee Punkvang, Supa Hannongbua, Jidapa Sangswan, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Jiraporn Leanpolchareanchai, James Spencer, Adrian J Mulholland, Pornpan Pungpo
Ligand-Based Virtual Screening for Discovery of Indole Derivatives as Potent DNA Gyrase ATPase Inhibitors Active against Mycobacterium tuberculosis and Hit Validation by Biological Assays. Journal of chemical information and modeling 64 (15) (2024)
Bongkochawan Pakamwong, Paptawan Thongdee, Bundit Kamsri, Nareudon Phusi, Somjintana Taveepanich, Kampanart Chayajarus, Pharit Kamsri, Auradee Punkvang, Supa Hannongbua, Jidapa Sangswan, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Jiraporn Leanpolchareanchai, James Spencer, Adrian J Mulholland, Pornpan Pungpo
Ligand-Based Virtual Screening for Discovery of Indole Derivatives as Potent DNA Gyrase ATPase Inhibitors Active against Mycobacterium tuberculosis and Hit Validation by Biological Assays. Journal of chemical information and modeling 64 (15) (2024)
Bongkochawan Pakamwong, Paptawan Thongdee, Bundit Kamsri, Nareudon Phusi, Somjintana Taveepanich, Kampanart Chayajarus, Pharit Kamsri, Auradee Punkvang, Supa Hannongbua, Jidapa Sangswan, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Jiraporn Leanpolchareanchai, James Spencer, Adrian J Mulholland, Pornpan Pungpo
Ligand-Based Virtual Screening for Discovery of Indole Derivatives as Potent DNA Gyrase ATPase Inhibitors Active against Mycobacterium tuberculosis and Hit Validation by Biological Assays. Journal of chemical information and modeling 64 (15) (2024)
Bongkochawan Pakamwong, Paptawan Thongdee, Bundit Kamsri, Nareudon Phusi, Somjintana Taveepanich, Kampanart Chayajarus, Pharit Kamsri, Auradee Punkvang, Supa Hannongbua, Jidapa Sangswan, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Jiraporn Leanpolchareanchai, James Spencer, Adrian J Mulholland, Pornpan Pungpo
Ligand-Based Virtual Screening for Discovery of Indole Derivatives as Potent DNA Gyrase ATPase Inhibitors Active against Mycobacterium tuberculosis and Hit Validation by Biological Assays. Journal of chemical information and modeling (2024)
Xiaoxin Chen, Xiaodong Huang, Qinhai Ma, Petr Kuzmič, Biao Zhou, Sai Zhang, Jizheng Chen, Jinxin Xu, Bin Liu, Haiming Jiang, Wenjie Zhang, Chunguang Yang, Shiguan Wu, Jianzhou Huang, Haijun Li, Chaofeng Long, Xin Zhao, Hongrui Xu, Yanan Sheng, Yaoting Guo, Chuanying Niu, Lu Xue, Yong Xu, Jin-Song Liu, Tian-Yu Zhang, James Spencer, Zhenzhen Zhu, Wenbing Deng, Xinwen Chen, Shu-Hui Chen, Nan-Shan Zhong, Xiaoli Xiong, Zi-Feng Yang
Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir. Nature microbiology 9 (4) (2024)
Hira Jabeen, Michael Beer, James Spencer, Marc W Van der Kamp, H Adrian Bunzel, Adrian J Mulholland
Electric Fields Are a Key Determinant of Carbapenemase Activity in Class A β-Lactamases. ACS catalysis 14 (9) (2024)
Xiaoxin Chen, Xiaodong Huang, Qinhai Ma, Petr Kuzmič, Biao Zhou, Sai Zhang, Jizheng Chen, Jinxin Xu, Bin Liu, Haiming Jiang, Wenjie Zhang, Chunguang Yang, Shiguan Wu, Jianzhou Huang, Haijun Li, Chaofeng Long, Xin Zhao, Hongrui Xu, Yanan Sheng, Yaoting Guo, Chuanying Niu, Lu Xue, Yong Xu, Jin-Song Liu, Tian-Yu Zhang, James Spencer, Zhenzhen Zhu, Wenbing Deng, Xinwen Chen, Shu-Hui Chen, Nan-Shan Zhong, Xiaoli Xiong, Zi-Feng Yang
Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir. Nature microbiology 9 (4) (2024)
Xiaoxin Chen, Xiaodong Huang, Qinhai Ma, Petr Kuzmič, Biao Zhou, Sai Zhang, Jizheng Chen, Jinxin Xu, Bin Liu, Haiming Jiang, Wenjie Zhang, Chunguang Yang, Shiguan Wu, Jianzhou Huang, Haijun Li, Chaofeng Long, Xin Zhao, Hongrui Xu, Yanan Sheng, Yaoting Guo, Chuanying Niu, Lu Xue, Yong Xu, Jin-Song Liu, Tian-Yu Zhang, James Spencer, Zhenzhen Zhu, Wenbing Deng, Xinwen Chen, Shu-Hui Chen, Nan-Shan Zhong, Xiaoli Xiong, Zi-Feng Yang
Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir. Nature microbiology 9 (4) (2024)
Bundit Kamsri, Pharit Kamsri, Auradee Punkvang, Aunlika Chimprasit, Patchreenart Saparpakorn, Supa Hannongbua, James Spencer, Ana Sofia F Oliveira, Adrian J Mulholland, Pornpan Pungpo
Signal Propagation in the ATPase Domain of Mycobacterium tuberculosis DNA Gyrase from Dynamical-Nonequilibrium Molecular Dynamics Simulations. Biochemistry 63 (11) (2024)
Bundit Kamsri, Pharit Kamsri, Auradee Punkvang, Aunlika Chimprasit, Patchreenart Saparpakorn, Supa Hannongbua, James Spencer, Ana Sofia F Oliveira, Adrian J Mulholland, Pornpan Pungpo
Signal Propagation in the ATPase Domain of Mycobacterium tuberculosis DNA Gyrase from Dynamical-Nonequilibrium Molecular Dynamics Simulations. Biochemistry 63 (11) (2024)
Xiaoxin Chen, Xiaodong Huang, Qinhai Ma, Petr Kuzmič, Biao Zhou, Sai Zhang, Jizheng Chen, Jinxin Xu, Bin Liu, Haiming Jiang, Wenjie Zhang, Chunguang Yang, Shiguan Wu, Jianzhou Huang, Haijun Li, Chaofeng Long, Xin Zhao, Hongrui Xu, Yanan Sheng, Yaoting Guo, Chuanying Niu, Lu Xue, Yong Xu, Jin-Song Liu, Tian-Yu Zhang, James Spencer, Zhenzhen Zhu, Wenbing Deng, Xinwen Chen, Shu-Hui Chen, Nan-Shan Zhong, Xiaoli Xiong, Zi-Feng Yang
Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir. Nature microbiology (2024)
Bongkochawan Pakamwong, Paptawan Thongdee, Bundit Kamsri, Nareudon Phusi, Somjintana Taveepanich, Kampanart Chayajarus, Pharit Kamsri, Auradee Punkvang, Supa Hannongbua, Jidapa Sangswan, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Jiraporn Leanpolchareanchai, James Spencer, Adrian J Mulholland, Pornpan Pungpo
Ligand-Based Virtual Screening for Discovery of Indole Derivatives as Potent DNA Gyrase ATPase Inhibitors Active against Mycobacterium tuberculosis and Hit Validation by Biological Assays. Journal of chemical information and modeling 64 (15) (2024)
Valentina Villamil, Maria-Agustina Rossi, Maria F Mojica, Philip Hinchliffe, Verónica Martínez, Valerie Castillo, Cecilia Saiz, Claudia Banchio, Mario A Macías, James Spencer, Robert A Bonomo, Alejandro Vila, Diego Martín Moreno, Graciela Mahler
Rational Design of Benzobisheterocycle Metallo-β-Lactamase Inhibitors: A Tricyclic Scaffold Enhances Potency against Target Enzymes. Journal of medicinal chemistry 67 (5) (2024)
Hira Jabeen, Michael Beer, James Spencer, Marc W Van der Kamp, H Adrian Bunzel, Adrian J Mulholland
Electric Fields Are a Key Determinant of Carbapenemase Activity in Class A β-Lactamases. ACS catalysis 14 (9) (2024)
Chonnikan Hanpaibool, Natharin Ngamwongsatit, Puey Ounjai, Sirilata Yotphan, Peter Wolschann, Adrian J Mulholland, James Spencer, Thanyada Rungrotmongkol
Pyrazolones Potentiate Colistin Activity against MCR-1-Producing Resistant Bacteria: Computational and Microbiological Study. ACS omega 8 (9) (2023)
Chonnikan Hanpaibool, Natharin Ngamwongsatit, Puey Ounjai, Sirilata Yotphan, Peter Wolschann, Adrian J Mulholland, James Spencer, Thanyada Rungrotmongkol
Pyrazolones Potentiate Colistin Activity against MCR-1-Producing Resistant Bacteria: Computational and Microbiological Study. ACS omega 8 (9) (2023)
Chonnikan Hanpaibool, Natharin Ngamwongsatit, Puey Ounjai, Sirilata Yotphan, Peter Wolschann, Adrian J Mulholland, James Spencer, Thanyada Rungrotmongkol
Pyrazolones Potentiate Colistin Activity against MCR-1-Producing Resistant Bacteria: Computational and Microbiological Study. ACS omega 8 (9) (2023)
Catherine L Tooke, Philip Hinchliffe, Michael Beer, Kirill Zinovjev, Charlotte K Colenso, Christopher J Schofield, Adrian J Mulholland, James Spencer
Tautomer-Specific Deacylation and Ω-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 β-Lactamase. Journal of the American Chemical Society (2023)
Chonnikan Hanpaibool, Puey Ounjai, Sirilata Yotphan, Adrian J Mulholland, James Spencer, Natharin Ngamwongsatit, Thanyada Rungrotmongkol
Enhancement by pyrazolones of colistin efficacy against mcr-1-expressing E. coli: an in silico and in vitro investigation. Journal of computer-aided molecular design (2023)
Bundit Kamsri, Bongkochawan Pakamwong, Paptawan Thongdee, Nareudon Phusi, Pharit Kamsri, Auradee Punkvang, Sombat Ketrat, Patchreenart Saparpakorn, Supa Hannongbua, Jidapa Sangswan, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Jiraporn Leanpolchareanchai, Kirsty E Goudar, James Spencer, Adrian J Mulholland, Pornpan Pungpo
Bioisosteric Design Identifies Inhibitors of Mycobacterium tuberculosis DNA Gyrase ATPase Activity. Journal of chemical information and modeling (2023)
Viivi H A Hirvonen, Tal Moshe Weizmann, Adrian J Mulholland, James Spencer, Marc W Van der Kamp
Multiscale Simulations Identify Origins of Differential Carbapenem Hydrolysis by the OXA-48 β-Lactamase. ACS catalysis 12 (8) (2022)
Trong-Tuan Dao, Katherine Williams, Kate M J de Mattos-Shipley, Zhongshu Song, Yuiko Takebayashi, Thomas J Simpson, James Spencer, Andrew M Bailey, Christine L Willis
Cladobotric Acids: Metabolites from Cultures of Cladobotryum sp., Semisynthetic Analogues and Antibacterial Activity. Journal of natural products 85 (3) (2022)
Ewa I Chudyk, Michael Beer, Michael A L Limb, Charlotte A Jones, James Spencer, Marc W Van der Kamp, Adrian J Mulholland
QM/MM Simulations Reveal the Determinants of Carbapenemase Activity in Class A β-Lactamases. ACS infectious diseases 8 (8) (2022)
Chayanin Hanwarinroj, Nareudon Phusi, Bundit Kamsri, Pharit Kamsri, Auradee Punkvang, Sombat Ketrat, Patchreenart Saparpakorn, Supa Hannongbua, Khomson Suttisintong, Prasat Kittakoop, James Spencer, Adrian J Mulholland, Pornpan Pungpo
Discovery of novel and potent InhA inhibitors by an in silico screening and pharmacokinetic prediction. Future medicinal chemistry 14 (10) (2022)
Reynier Suardíaz, Emily Lythell, Philip Hinchliffe, Marc W Van der Kamp, James Spencer, Natalie Fey, Adrian J Mulholland
Catalytic mechanism of the colistin resistance protein MCR-1. Organic & biomolecular chemistry 19 (17) (2022)
Paptawan Thongdee, Chayanin Hanwarinroj, Bongkochawan Pakamwong, Pharit Kamsri, Auradee Punkvang, Jiraporn Leanpolchareanchai, Sombat Ketrat, Patchreenart Saparpakorn, Supa Hannongbua, Kanchiyaphat Ariyachaokun, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Galina V Mukamolova, Rosemary A Blood, Yuiko Takebayashi, James Spencer, Adrian J Mulholland, Pornpan Pungpo
Virtual Screening Identifies Novel and Potent Inhibitors of Mycobacterium tuberculosis PknB with Antibacterial Activity. Journal of chemical information and modeling (2022)
Bongkochawan Pakamwong, Paptawan Thongdee, Bundit Kamsri, Nareudon Phusi, Pharit Kamsri, Auradee Punkvang, Sombat Ketrat, Patchreenart Saparpakorn, Supa Hannongbua, Kanchiyaphat Ariyachaokun, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, James Spencer, Adrian J Mulholland, Pornpan Pungpo
Identification of Potent DNA Gyrase Inhibitors Active against Mycobacterium tuberculosis . Journal of chemical information and modeling 62 (7) (2022)
Philip Hinchliffe, Diego Martín Moreno, Maria-Agustina Rossi, Maria F Mojica, Veronica Martinez, Valentina Villamil, Brad Spellberg, George L Drusano, Claudia Banchio, Graciela Mahler, Robert A Bonomo, Alejandro J Vila, James Spencer
2-Mercaptomethyl Thiazolidines (MMTZs) Inhibit All Metallo-β-Lactamase Classes by Maintaining a Conserved Binding Mode. ACS infectious diseases 7 (9) (2021)
Viivi H A Hirvonen, James Spencer, Marc W Van der Kamp
Antimicrobial Resistance Conferred by OXA-48 β-Lactamases: Towards a Detailed Mechanistic Understanding. Antimicrobial agents and chemotherapy 65 (6) (2021)
Silvia Gervasoni, James Spencer, Philip Hinchliffe, Alessandro Pedretti, Franco Vairoletti, Graciela Mahler, Adrian J Mulholland
A multiscale approach to predict the binding mode of metallo beta-lactamase inhibitors. Proteins (2021)
Jean-Baptiste Vendeville, Mathew John Kyriakides, Yuiko Takebayashi, Sylvain Rama, James Preece, Jenny Samphire, Javier Ramos-Soriano, Abraham Mauleon Amieva, Maisie Emma Holbrow-Wilshaw, Henry Ralph Gordon Newman, Sio Lou Kou, Sandra Medina-Villar, Neciah Dorh, Josephine Ndoa Dorh, James Spencer, Maria Carmen Galan
Fast Identification and Quantification of Uropathogenic E. coli through Cluster Analysis. ACS biomaterials science & engineering 8 (1) (2021)
Jürgen Brem, Tharindi D Panduwawala, Jon Ulf Hansen, Joanne Hewitt, Edgars Liepins, Pawel Donets, Laura Espina, Alistair J M Farley, Kirill Shubin, Gonzalo Gomez Campillos, Paula S Kiuru, Shifali Shishodia, Daniel Krahn, Robert K Leśniak, Juliane Schmidt Adrian, Karina Calvopiña, María-Carmen Turrientes, Madeline E Kavanagh, Dmitrijs Lubriks, Philip Hinchliffe, Gareth W Langley, Ali F Aboklaish, Anders Eneroth, Maria Backlund, Andrei G Baran, Elisabet I Nielsen, Michael Speake, Janis Kuka, John Robinson, Solveiga Grinberga, Lindsay Robinson, Michael A McDonough, Anna M Rydzik, Thomas M Leissing, Juan Carlos Jimenez-Castellanos, Matthew B Avison, Solange Da Silva Pinto, Andrew D Pannifer, Marina Martjuga, Emma Widlake, Martins Priede, Iva Hopkins Navratilova, Marek Gniadkowski, Anna Karin Belfrage, Peter Brandt, Jari T Yli-Kauhaluoma, Eric Bacque, Malcolm G P Page, Fredrik Björkling, Jonathan M Tyrrell, James Spencer, Pauline A Lang, Pawel Baranczewski, Rafael Cantón, Stuart P McElroy, Philip S Jones, Fernando Baquero, Edgars Suna, Angus Morrison, Timothy R Walsh, Christopher J Schofield
Imitation of β-lactam binding enables broad-spectrum metallo-β-lactamase inhibitors. Nature chemistry 14 (1) (2021)
Emily Lythell, Reynier Suardíaz, Philip Hinchliffe, Chonnikan Hanpaibool, Surawit Visitsatthawong, A Sofia F Oliveira, Eric J M Lang, Panida Surawatanawong, Vannajan Sanghiran Lee, Thanyada Rungrotmongkol, Natalie Fey, James Spencer, Adrian J Mulholland
Resistance to the "last resort" antibiotic colistin: a single-zinc mechanism for phosphointermediate formation in MCR enzymes. Chemical communications (Cambridge, England) 56 (50) (2021)
Maria-Agustina Rossi, Veronica Martinez, Philip Hinchliffe, María Fernanda Mojica, Valerie Castillo, Diego Martín Moreno, Ryan Smith, Brad Spellberg, George L Drusano, Claudia Banchio, Robert A Bonomo, James Spencer, Alejandro J Vila, Graciela Mahler
2-Mercaptomethyl-thiazolidines use conserved aromatic-S interactions to achieve broad-range inhibition of metallo-β-lactamases. Chemical science 12 (8) (2021)
Chomphunuch Songsiriritthigul, Chayanin Hanwarinroj, Bongkochawan Pakamwong, Potjanee Srimanote, Nitima Suttipanta, Sanya Sureram, Khomson Suttisintong, Pharit Kamsri, Auradee Punkvang, James Spencer, Prasat Kittakoop, Pornpan Pungpo
Inhibition of Mycobacterium tuberculosis InhA by 3-nitropropanoic acid. Proteins (2021)
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 Austin Walsh, Christopher J Schofield, Luigi Genovese, Deborah K Shoemark, Adrian J Mulholland, Fernanda Duarte, Garrett M Morris
Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding. Chemical science 12 (41) (2021)
Zongfan Yang, Rebecca M Twidale, Silvia Gervasoni, Reynier Suardíaz, Charlotte K Colenso, Eric J M Lang, James Spencer, Adrian J Mulholland
Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins. Journal of chemical information and modeling 61 (11) (2021)
Agata Butryn, Philipp S Simon, Pierre Aller, Philip Hinchliffe, Ramzi N Massad, Gabriel Leen, Catherine L Tooke, Isabel Bogacz, In-Sik Kim, Asmit Bhowmick, Aaron S Brewster, Nicholas E Devenish, Jürgen Brem, Jos J A G Kamps, Pauline A Lang, Patrick Rabe, Danny N Axford, John H Beale, Bradley Davy, Ali Ebrahim, Julien Orlans, Selina L S Storm, Tiankun Zhou, Shigeki Owada, Rie Tanaka, Kensuke Tono, Gwyndaf Evans, Robin L Owen, Frances A Houle, Nicholas K Sauter, Christopher J Schofield, James Spencer, Vittal K Yachandra, Junko Yano, Jan F Kern, Allen M Orville
An on-demand, drop-on-drop method for studying enzyme catalysis by serial crystallography. Nature communications 12 (1) (2021)
Rebecca M Twidale, Philip Hinchliffe, James Spencer, Adrian J Mulholland
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 (2021)
Luoyi Wang, Zhongshu Song, Paul R Race, James Spencer, Thomas J Simpson, Matthew P Crump, Christine L Willis
Mixing and matching genes of marine and terrestrial origin in the biosynthesis of the mupirocin antibiotics. Chemical science 11 (20) (2020)
Catherine L Tooke, Philip Hinchliffe, Alen Krajnc, Adrian J Mulholland, Jürgen Brem, Christopher J Schofield, James Spencer
Cyclic boronates as versatile scaffolds for KPC-2 β-lactamase inhibition. RSC medicinal chemistry 11 (4) (2020)
Alen Krajnc, Jürgen Brem, Philip Hinchliffe, Karina Calvopiña, Tharindi D Panduwawala, Pauline A Lang, Jos J A G Kamps, Jonathan M Tyrrell, Emma Widlake, Benjamin G Saward, Timothy R Walsh, James Spencer, Christopher J Schofield
Bicyclic Boronate VNRX-5133 Inhibits Metallo- and Serine-β-Lactamases. Journal of medicinal chemistry 62 (18) (2019)
Catherine L Tooke, Philip Hinchliffe, Pauline A Lang, Adrian J Mulholland, Jürgen Brem, Christopher J Schofield, James Spencer
Molecular Basis of Class A β-Lactamase Inhibition by Relebactam. Antimicrobial agents and chemotherapy 63 (10) (2019)
Pharit Kamsri, Chayanin Hanwarinroj, Naruedon Phusi, Thimpika Pornprom, Kampanart Chayajarus, Auradee Punkvang, Nitima Suttipanta, Potjanee Srimanote, Khomson Suttisintong, Chomphunuch Songsiriritthigul, Patchreenart Saparpakorn, Supa Hannongbua, Siriluk Rattanabunyong, Supaporn Seetaha, Kiattawee Choowongkomon, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Zhaoqiang Chen, Jianming Zhu, Rosemary A Blood, Yuiko Takebayashi, Philip Hinchliffe, Adrian J Mulholland, James Spencer, Pornpan Pungpo
Discovery of New and Potent InhA Inhibitors as Antituberculosis Agents: Structure-Based Virtual Screening Validated by Biological Assays and X-ray Crystallography. Journal of chemical information and modeling 60 (1) (2019)
Lindsay E Evans, Aishwarya Krishna, Yajing Ma, Thomas E Webb, Dominic C Marshall, Catherine L Tooke, James Spencer, Thomas B Clarke, Alan Armstrong, Andrew M Edwards
Exploitation of Antibiotic Resistance as a Novel Drug Target: Development of a β-Lactamase-Activated Antibacterial Prodrug. Journal of medicinal chemistry 62 (9) (2019)
Auradee Punkvang, Pharit Kamsri, Adrian J Mulholland, James Spencer, Supa Hannongbua, Pornpan Pungpo
Simulations of Shikimate Dehydrogenase from Mycobacterium tuberculosis in Complex with 3-Dehydroshikimate and NADPH Suggest Strategies for MtbSDH Inhibition. Journal of chemical information and modeling 59 (4) (2019)
Viivi H A Hirvonen, Katharine Hammond, Ewa I Chudyk, Michael A L Limb, James Spencer, Adrian J Mulholland, Marc W Van der Kamp
An Efficient Computational Assay for β-Lactam Antibiotic Breakdown by Class A β-Lactamases. Journal of chemical information and modeling 59 (8) (2019)
Rubén A Fritz, Jans H Alzate-Morales, James Spencer, Adrian J Mulholland, Marc W Van der Kamp
Multiscale Simulations of Clavulanate Inhibition Identify the Reactive Complex in Class A β-Lactamases and Predict the Efficiency of Inhibition. Biochemistry 57 (26) (2018)
Philip Hinchliffe, Carol A Tanner, Anthony P Krismanich, Geneviève Labbé, Valerie J Goodfellow, Laura Marrone, Ahmed Y Desoky, Karina Calvopiña, Emily E Whittle, Fanxing Zeng, Matthew B Avison, Niels C Bols, Stefan Siemann, James Spencer, Gary I Dmitrienko
Structural and Kinetic Studies of the Potent Inhibition of Metallo-β-lactamases by 6-Phosphonomethylpyridine-2-carboxylates. Biochemistry 57 (12) (2018)
Amirabbas Mofidi, Emile Tompa, James Spencer, Christina Kalcevich, Cheryl E Peters, Joanne Kim, Chaojie Song, Seyyed Bagher Mortazavi, Paul A Demers
The economic burden of occupational non-melanoma skin cancer due to solar radiation. Journal of occupational and environmental hygiene 15 (6) (2018)