Adrian J Mulholland

2024

Cooperative Conformational Transitions Underpin the Activation Heat Capacity in the Temperature Dependence of Enzyme Catalysis

Walker, E. J., Hamill, C. J., Crean, R., Connolly, M. S., Warrender, A. K., Kraakman, K. L., Prentice, E. J., Steyn-Ross, A., Steyn-Ross, M., Pudney, C. R., Van der Kamp, M. W., Schipper, L. A., Mulholland, A. J. & Arcus, V. L., 5 Apr 2024, In: ACS Catalysis. 14, 7, p. 4379-4394 16 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

7 Citations (Scopus)

Decrypting allostery in membrane-bound K-Ras4B using complementary in silico approaches based on unbiased molecular dynamics simulations

Castelli, M., Marchetti, F., Osuna, S., Oliveira, A., Mulholland, A. J., Serapian, S. & Colombo, G., 10 Jan 2024, In: Journal of the American Chemical Society. 146, 1, p. 901-919 19 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

13 Citations (Scopus)

Diffusion mechanisms and preferential dynamics of promoter molecules in ZSM-5 zeolite

Dunn, J., Crossley-Lewis, J. M., McCluskey, A. R., Jackson, F., Buda, C., Sunley, G. J., Mulholland, A. J. & Allan, N. L., 7 Jul 2024, In: Catalysis Science and Technology. 14, 13, p. 3674-3681 8 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

Dynamical responses predict a distal site that modulates activity in an antibiotic resistance enzyme

Beer, M., Oliveira, A., Tooke, C. L., Hinchliffe, P., Li, A. T. Y., Balega, B., Spencer, J. & Mulholland, A. J., 7 Nov 2024, In: Chemical Science. 15, 41, p. 17232-17244 13 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

File

1 Citation (Scopus)

3 Downloads (Pure)

Electric Fields Are a Key Determinant of Carbapenemase Activity in Class A β-Lactamases

Jabeen, H., Beer, M., Spencer, J., Van der Kamp, M. W., Bunzel, A. A. & Mulholland, A. J., 3 May 2024, In: ACS Catalysis. 14, 9, p. 7166-7172 7 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

6 Citations (Scopus)

Electrostatic interactions define nacubactam potency against OXA-48-like β-lactamases

Hoff, J. F., Goudar, K. E., Beer, M., Hinchliffe, P., Shaw, J. M., Tooke, C. L., Takebayashi, Y., Mulholland, A. J., Schofield, C. J. & Spencer, J., 30 Oct 2024, bioRxiv.org.

Research output: Working paper › Preprint

Open Access

Epistasis Arises from Shifting the Rate-Limiting Step during Enzyme Evolution of a β-lactamase

Frohlich, C., Bunzel, A. A., Buda, K., Mulholland, A. J., Van der Kamp, M. W., Johnsen, P. J., Leiros, H.-K. S. & Tokuriki, N., 1 May 2024, In: Nature Catalysis. 7, 5, p. 499-509 11 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

12 Citations (Scopus)

Fluctuation relations to calculate protein redox potentials from molecular dynamics simulations

Oliveira, A. S. F., Rubio, J., Noble, C. E. M., Anderson, J. L. R., Anders, J. & Mulholland, A. J., 9 Jan 2024, In: Journal of Chemical Theory and Computation. 20, 1, p. 385-395 11 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

File

4 Citations (Scopus)

42 Downloads (Pure)

Large-Scale Computing Opportunities and Challenges. A Report from a Supercomputing Task Force for BBSRC and MRC

Mulholland, A. J., 28 Apr 2024, Zenodo.

Research output: Book/Report › Commissioned report

Open Access

Multilevel quantum mechanical calculations show the role of promoter molecules in the dehydration of methanol to dimethyl ether in H-ZSM-5

Crossley-Lewis, J. M., Dunn, J., Hickman, I., Jackson, F., Sunley, G. J., Buda, C., Mulholland, A. J. & Allan, N. L., 21 Jun 2024, In: Physical Chemistry Chemical Physics. 26, 23, p. 16693-16707 15 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

1 Citation (Scopus)

Protocols for Metallo- and Serine-β-Lactamase Free Energy Predictions: Insights from Cross-Class Inhibitors

Güven, J. J., Hanževački, M., Kalita, P., Mulholland, A. J. & Mey, A. S. J. S., 19 Dec 2024, In: The Journal of Physical Chemistry B. 128, 50, p. 12416-12424 9 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

Signal Propagation in the ATPase Domain of Mycobacterium tuberculosis DNA Gyrase from Dynamical-Nonequilibrium Molecular Dynamics Simulations

Kamsri, B., Kamsri, P., Punkvang, A., Chimprasit, A., Saparpakorn, P., Hannongbua, S., Spencer, J., Oliveira, A. S. F., Mulholland, A. J. & Pungpo, P., 4 Jun 2024, In: Biochemistry. 63, 11, p. 1493–1504 12 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

2 Citations (Scopus)

Sire: An interoperability engine for prototyping algorithms and exchanging information between molecular simulation programs

Woods, C. J., Hedges, L. O., Mulholland, A. J., Malaisree, M., Tosco, P., Loeffler, H. H., Suruzhon, M., Burman, M., Bariami, S., Bosisio, S., Calabro, G., Clark, F., Mey, A. S. J. S. & Michel, J., 30 May 2024, In: The Journal of Chemical Physics. 160, 10 p., 202503.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

File

6 Citations (Scopus)

18 Downloads (Pure)

2023

#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol

Dommer, A., Casalino, L., Kearns, F., Rosenfeld, M., Wauer, N., Ahn, S.-H., Russo, J., Oliveira, S., Morris, C., Bogetti, A., Trifan, A., Brace, A., Sztain, T., Clyde, A., Ma, H., Chennubhotla, C., Lee, H., Turilli, M., Khalid, S. & Tamayo-Mendoza, T. & 32 others, Welborn, M., Christensen, A., Smith, D. G., Qiao, Z., Sirumalla, S. K., O'Connor, M., Manby, F., Anandkumar, A., Hardy, D., Phillips, J., Stern, A., Romero, J., Clark, D., Dorrell, M., Maiden, T., Huang, L., McCalpin, J., Woods, C., Gray, A., Williams, M., Barker, B., Rajapaksha, H., Pitts, R., Gibbs, T., Stone, J., Zuckerman, D. M., Mulholland, A. J., Miller, T., Jha, S., Ramanathan, A., Chong, L. & Amaro, R. E., 1 Jan 2023, In: International Journal of High Performance Computing Applications. 37, 1, p. 28-44 17 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

31 Citations (Scopus)

An expandable, modular de novo protein platform for precision redox engineering

Hutchins, G. H., Noble, C. E. M., Bunzel, H. A., Williams, C., Dubiel, P., Yadav, S. K. N., Molinaro, P. M., Barringer, R., Blackburn, H., Hardy, B. J., Parnell, A. E., Landau, C., Race, P. R., Oliver, T. A. A., Koder, R. L., Crump, M. P., Schaffitzel, C., Oliveira, A. S. F., Mulholland, A. J. & Anderson, J. L. R., 1 Aug 2023, In: Proceedings of the National Academy of Sciences of the United States of America. 120, 31, e2306046120.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

11 Citations (Scopus)

Antibodies generated<i>in vitro</i>and<i>in vivo</i>elucidate design of a thermostable ADDomer COVID-19 nasal nanoparticle vaccine

Buzas, D., Bunzel, H. A., Staufer, O., Milodowski, E., Edmonds, G., Bufton, J., Vidana, B., Yadav, S., Gupta, K., Fletcher, C., Williamson, M. K., Harrison, A., Borucu, U., Capin, J., Francis, O., Balchin, G., Hall, S., Vega, M. V., Fabien, D. & Vincentelli, R. & 16 others, Roe, J., Wooldridge, L., Burt, R., Anderson, R., Mulholland, A., Hare, J., Bailey, M., Davidson, A., Finn, A., Morgan, D., Mann, J., Spatz, J., Garzoni, F., Berger-Schaffitzel, C. H., Berger, I. & Group, B. U., 17 Mar 2023

Research output: Other contribution

Bioisosteric Design Identifies Inhibitors of Mycobacterium tuberculosis DNA Gyrase ATPase Activity

Kamsri, B., Pakamwong, B., Thongdee, P., Phusi, N., Kamsri, P., Punkvang, A., Ketrat, S., Saparpakorn, P., Hannongbua, S., Sangswan, J., Suttisintong, K., Sureram, S., Kittakoop, P., Hongmanee, P., Santanirand, P., Leanpolchareanchai, J., Goudar, K. E., Spencer, J., Mulholland, A. J. & Pungpo, P., 8 May 2023, In: Journal of Chemical Information and Modeling. 63, 9, p. 2707-2718 12 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

4 Citations (Scopus)

Comment on: “Computer Simulations Reveal an Entirely Entropic Activation Barrier for the Chemical Step in a Designer Enzyme”

Lear, A., Anderson, J. L. R., Hilvert, D., Arcus, V. L., Van der Kamp, M. W., Bunzel, H. A. & Mulholland, A. J., 28 Jul 2023, In: ACS Catalysis. 13, 15, p. 10527–10530 4 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

4 Citations (Scopus)

Dynamical Nonequilibrium Molecular Dynamics Simulations Identify Allosteric Sites and Positions Associated with Drug Resistance in the SARS-CoV-2 Main Protease

Chan, H. T. H., Oliveira, A. S. F., Schofield, C. J., Mulholland, A. J. & Duarte, F., 26 Jun 2023, In: JACS Au. 3, 6, p. 1767-1774 8 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

15 Citations (Scopus)

Enhancement by pyrazolones of colistin efficacy against mcr-1-expressing E. coli: an in silico and in vitro investigation

Hanpaibool, C., Ounjai, P., Yotphan, S., Mulholland, A. J., Spencer, J., Ngamwongsatit, N. & Rungrotmongkol, T., 1 Oct 2023, In: Journal of Computer-Aided Molecular Design. 37, 10, p. 479-489 11 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Epistasis Arises from Shifting the Rate-Limiting Step during Enzyme Evolution

Frohlich, C., Bunzel, H. A., Buda, K., Mulholland, A. J., Kamp, M. W. V. D., Johnsen, P. J., Leiros, H.-K. S. & Tokuriki, N., 29 Jun 2023

Research output: Other contribution

Open Access

Free energy along drug-protein binding pathways interactively sampled in virtual reality

Deeks, H. M., Zinovjev, K., Barnoud, J., Mulholland, A. J., Van der Kamp, M. W. & Glowacki, D. R., 4 Oct 2023, In: Scientific Reports. 13, 1, 9 p., 16665 (2023).

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

4 Citations (Scopus)

Heme binding to the SARS-CoV-2 spike glycoprotein

Freeman, S. L., Oliveira, A., Gallio, A. E., Arthur, C., Mulholland, A. J., Cherepanov, P. & Raven, E., 1 Aug 2023, In: Journal of Biological Chemistry. 299, 8, 105014.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

9 Citations (Scopus)

Interactive molecular dynamics in virtual reality for modelling materials and catalysts

Crossley-Lewis, J. M., Dunn, J., Buda, C., Sunley, G. J., Elena, A., Todorov, I., Yong, C., Glowacki, D. R., Mulholland, A. J. & Allan, N. L., 1 Dec 2023, In: Journal of Molecular Graphics and Modelling. 125, 9 p., 108606.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

6 Citations (Scopus)

In vitro generated antibodies guide thermostable ADDomer nanoparticle design for nasal vaccination and passive immunization against SARS-CoV-2

Buzas, D., Bunzel, A. H., Staufer, O., Milodowski, E. J., Edmunds, G. L., Bufton, J. C., Vidana mateo, B. V., Yadav, S. K. N., Gupta, K., Fletcher, C., Williamson, M. K., Harrison, A., Borucu, U., Capin, J., Francis, O., Balchin, G., Hall, S., Vega, M. V., Durbesson, F. & Lingappa, S. & 17 others, Vincentelli, R., Roe, J., Wooldridge, L., Burt, R., Anderson, R. J. L., Mulholland, A. J., Bristol uncover group, W. M. P. H. D., Hare, J., Bailey, M., Davidson, A. D., Finn, A., Morgan, D., Mann, J., Spatz, J., Garzoni, F., Schaffitzel, C. & Berger, I., 17 Oct 2023, In: Antibody Therapeutics. 6, 4, p. 277-297

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

1 Citation (Scopus)

Pyrazolones Potentiate Colistin Activity against MCR-1-Producing Resistant Bacteria: Computational and Microbiological Study

Hanpaibool, C., Ngamwongsatit, N., Ounjai, P., Yotphan, S., Wolschann, P., Mulholland, A. J., Spencer, J. & Rungrotmongkol, T., 7 Mar 2023, In: ACS Omega. 8, 9, p. 8366-8376 11 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

11 Citations (Scopus)

SARS-CoV-2 spike variants differ in their allosteric responses to linoleic acid

Oliveira, A. S. F., Shoemark, D. K., Davidson, A. D., Berger, I., Schaffitzel, C. & Mulholland, A. J., 29 Mar 2023, In: Journal of molecular cell biology. 15, 3, 12 p., mjad021.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

4 Citations (Scopus)

Science after Brexit: bright spots on the Horizon?

Mulholland, A. J. & Kamerlin, S. C. L., 5 Jun 2023, In: EMBO Reports. 24, 6, p. e57409 e57409.

Research output: Contribution to journal › Comment/debate (Academic Journal) › peer-review

Tautomer-Specific Deacylation and Ω-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 β-Lactamase

Tooke, C. L., Hinchliffe, P., Beer, M., Zinovjev, K., Colenso, C. K., Schofield, C. J., Mulholland, A. J. & Spencer, J., 5 Apr 2023, In: Journal of the American Chemical Society. 145, 13, p. 7166-7180 15 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

File

12 Citations (Scopus)

117 Downloads (Pure)

2022

A Functional Interaction Between Y674-R685 Region of the SARS-CoV-2 Spike Protein and the Human α7 Nicotinic Receptor

Chrestia, J. F., Oliveira, A., Mulholland, A. J., Gallagher , T., Bermudez, I. & Bouzat, C., 20 Jul 2022, In: Molecular Neurobiology. 59, 10, p. 6076-6090 15 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

15 Citations (Scopus)

A multiscale approach to predict the binding mode of metallo beta-lactamase inhibitors

Gervasoni, S., Spencer, J., Hinchliffe, P., Pedretti, A., Vairoletti, F., Mahler, G. & Mulholland, A. J., Feb 2022, In: Proteins: Structure, Function, and Bioinformatics. 90, 2, p. 372-384 13 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

File

9 Citations (Scopus)

85 Downloads (Pure)

Carbon Dioxide Fixation in RuBisCO Is Protonation-State-Dependent and Irreversible

Douglas-Gallardo, O. A., Murillo-López, J. A., Oller, J., Mulholland, A. J. & Vöhringer-Martinez, E., 5 Aug 2022, In: ACS Catalysis. 12, 15, p. 9418-9429 12 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

File

9 Citations (Scopus)

150 Downloads (Pure)

Discovery of novel and potent InhA inhibitors by an in silico screening and pharmacokinetic prediction

Hanwarinroj, C., Phusi, N., Kamsri, B., Kamsri, P., Punkvang, A., Ketrat, S., Saparpakorn, P., Hannongbua, S., Suttisintong, K., Kittakoop, P., Spencer, J., Mulholland, A. J. & Pungpo, P., 1 May 2022, In: Future Medicinal Chemistry. 14, 10, p. 717-729 13 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

File

5 Citations (Scopus)

84 Downloads (Pure)

Generalized Born Implicit Solvent Models Do Not Reproduce Secondary Structures of De Novo Designed Glu/Lys Peptides

Lang, E. J. M., Baker, E. G., Woolfson, D. N. & Mulholland, A. J., 10 Jun 2022, (E-pub ahead of print) In: Journal of Chemical Theory and Computation. 18, 7, p. 4070−4076 7 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

File

16 Citations (Scopus)

96 Downloads (Pure)

Identification of potent DNA Gyrase inhibitors active against mycobacterium tuberculosis

Pakamwong, B., Thongdee, P., Spencer, J., Kamsri, B., Mulholland, A. J. & Pungpo, P., 29 Mar 2022, (E-pub ahead of print) In: Journal of Chemical Information and Modeling. 62, 7, p. 1680-1690 11 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

File

15 Citations (Scopus)

166 Downloads (Pure)

Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV-2 M pro Explored by QM/MM Simulations.

Martí, S., Arafet, K., Lodola, A., Mulholland, A. J., Świderek, K. & Moliner, V., 7 Jan 2022, In: ACS Catalysis. 12, 1, p. 698-708 11 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

27 Citations (Scopus)

In silico design of novel quinazoline-based compounds as potential Mycobacterium tuberculosis PknB inhibitors through 2D and 3D-QSAR, molecular dynamics simulations combined with pharmacokinetic predictions

Hanwarinroj, C., Thongdee, P., Sukchit, D., Taveepanich, S., Punkvang, A., Kamsri, P., Saparpakorn, P., Ketrat, S. K., Hannongbua, S., Suttisintong, K., Kittakoop, P., Spencer, J., Mulholland, A. J. & Pungpo, P., 3 Jun 2022, In: Journal of Molecular Graphics and Modelling. 115, 19 p., 108231.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

File

7 Citations (Scopus)

145 Downloads (Pure)

Interactivity: the missing link between virtual reality technology and drug discovery pipelines

Walters, R. K., Gale, E. M., Barnoud, J., Glowacki, D. R. & Mulholland, A. J., 8 Feb 2022.

Research output: Working paper › Preprint

File

82 Downloads (Pure)

Mechanistic Insights into the Ligand-Induced Unfolding of an RNA G-Quadruplex

Haldar, S., Zhang, Y., Xia, Y., Islam, B., Liu, S., Gervasio, F. L., Mulholland, A. J., Waller, Z. A. E., Wei, D. & Haider, S., 19 Jan 2022, In: Journal of the American Chemical Society. 144, 2, p. 935-950 16 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

38 Citations (Scopus)

Molecular dynamics of spike variants in the locked conformation: RBD interfaces, fatty acid binding and furin cleavage sites

Shoemark, D. K., Oliveira, A. S. F., Davidson, A. D., Berger, I., Schaffitzel, C. & Mulholland, A. J., 8 May 2022

Research output: Other contribution

Multiscale simulations identify origins of differential carbapenem hydrolysis by the OXA-48 β-lactamase

Hirvonen, V. H. A., Weizmann, T., Mulholland, A. J., Spencer, J. & Van der Kamp, M. W., 3 Apr 2022, In: ACS Catalysis. 12, 8, p. 4534–4544 11 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

File

11 Citations (Scopus)

65 Downloads (Pure)

QM/MM Molecular Modeling Reveals Mechanism Insights into Flavin Peroxide Formation in Bacterial Luciferase

Lawan, N., Tinikul, R., Surawatanawong, P., Mulholland, A. J. & Chaiyen, P., 24 Jan 2022, In: Journal of Chemical Information and Modeling. 62, 2, p. 399-411 13 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

10 Citations (Scopus)

QM/MM Simulations Reveal the Determinants of Carbapenemase Activity in Class A β-lactamases

Chudyk, E. I., Beer, M., Limb, M. A. L., Jones, C., Spencer, J., Van der Kamp, M. W. & Mulholland, A. J., 12 Aug 2022, In: ACS Infectious Diseases. 8, 8, p. 1521-1532 12 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

File

9 Citations (Scopus)

91 Downloads (Pure)

Structural and temporal basis for agonism in the α4β2 nicotinic acetylcholine receptor

Oliveira, A. S. F., Bermudez, I., Gallagher, T., Wonnacott, S., Ciccotti, G., Sessions, R. B. & Mulholland, A. J., 24 Feb 2022, bioRxiv.org.

Research output: Other contribution

Structural insights in cell-type specific evolution of intra-host diversity by SARS-CoV-2

Gupta, K., Toelzer, C., Kavanagh Williamson, M., Shoemark, D. K., Oliveira, A., Davidson, A. D., Almuqrin, A. M., Staufer, O., Yadav Kadapalakere, S., Borucu, U., Garzoni, F., Fitzgerald, D. J., Spatz, J. P., Mulholland, A. J., Davidson, A. D., Berger-Schaffitzel, C. H. & Berger, I., 11 Jan 2022, In: Nature Communications. 13, 1, 12 p., 222.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

File

16 Citations (Scopus)

135 Downloads (Pure)

Tautomer-specific deacylation and Ω-loop flexibility explain carbapenem-hydrolyzing, broad-spectrum activity of the KPC-2 β-lactamase

Tooke, C. L., Hinchliffe, P., Beer, M., Zinovjev, K., Colenso, C. K., Schofield, C. J., Mulholland, A. J. & Spencer, J., 11 Nov 2022

Research output: Other contribution

The emerging potential of interactive virtual reality in drug discovery

Walters, R. K., Gale, E. M., Barnoud, J., Glowacki, D. R. & Mulholland, A. J., 31 May 2022, (E-pub ahead of print) In: Expert Opinion on Drug Discovery. 17, 7, p. 685-698 14 p.

Research output: Contribution to journal › Review article (Academic Journal) › peer-review

Open Access

21 Citations (Scopus)

40 Downloads (Pure)

Virtual Screening Identifies Novel and Potent Inhibitors of Mycobacterium tuberculosis PknB with Antibacterial Activity

Thongdee, P., Hanwarinroj, C., Pakamwong, B., Kamsri, P., Punkvang, A., Leanpolchareanchai, J., Ketrat, S., Saparpakorn, P., Hannongbua, S., Ariyachaokun, K., Suttisintong, K., Sureram, S., Kittakoop, P., Hongmanee, P., Santanirand, P., Mukamolova, G. V., Blood, R. A., Takebayashi, Y., Spencer, J. & Mulholland, A. J. & 1 others, Pungpo, P., 22 Aug 2022, (E-pub ahead of print) In: Journal of Chemical Information and Modeling. 62, 24, 11 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

File

6 Citations (Scopus)

134 Downloads (Pure)

2021

A conserved arginine with non-conserved function is a key determinant of agonist selectivity in α7 nicotinic ACh receptors

Minguez Viñas, T., Shoemark, D. K., Sessions, R. B., Mulholland, A. J., Gallagher , T., Oliveira, A. S. & al., E., 8 Mar 2021, In: British Journal of Pharmacology. 178, 7, p. 1651-1668 18 p.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

File

8 Citations (Scopus)

104 Downloads (Pure)

Allosteric communication in class A β-lactamases occurs via cooperative coupling of loop dynamics

Galdadas, I., Oliveira, S., Tooke, C. L., Spencer, J., Mulholland, A. J., Haider, S. & al., E., 21 Apr 2021, In: eLife. 10, 23 p., e66567.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access

File

48 Citations (Scopus)

169 Downloads (Pure)

Professor Adrian J Mulholland

Research output

Search results