Adrian J Mulholland
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Explore the profile of Adrian J Mulholland including associated specialties, affiliations and a list of published articles.
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215
Citations
3539
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Recent Articles
1.
Guven J, Hanzevacki M, Kalita P, Mulholland A, Mey A
J Phys Chem B
. 2024 Dec;
128(50):12416-12424.
PMID: 39636703
While relative binding free energy (RBFE) calculations using alchemical methods are routinely carried out for many pharmaceutically relevant protein targets, challenges remain. For example, open-source tools do not support the...
2.
Dynamical responses predict a distal site that modulates activity in an antibiotic resistance enzyme
Beer M, Oliveira A, Tooke C, Hinchliffe P, Tsz Yan Li A, Balega B, et al.
Chem Sci
. 2024 Oct;
PMID: 39364073
β-Lactamases, which hydrolyse β-lactam antibiotics, are key determinants of antibiotic resistance. Predicting the sites and effects of distal mutations in enzymes is challenging. For β-lactamases, the ability to make such...
3.
Abramiuk M, Acevedo-Rocha C, Alogaidi A, Armstrong F, Bakshi A, Bornscheuer U, et al.
Faraday Discuss
. 2024 Aug;
252(0):241-261.
PMID: 39171955
No abstract available.
4.
Pakamwong B, Thongdee P, Kamsri B, Phusi N, Taveepanich S, Chayajarus K, et al.
J Chem Inf Model
. 2024 Jul;
64(15):5991-6002.
PMID: 38993154
is the single most important global infectious disease killer and a World Health Organization critical priority pathogen for development of new antimicrobials. DNA gyrase is a validated target for anti-TB...
5.
Frohlich C, Bunzel H, Buda K, Mulholland A, van der Kamp M, Johnsen P, et al.
Nat Catal
. 2024 Jun;
7(5):499-509.
PMID: 38828429
Epistasis, the non-additive effect of mutations, can provide combinatorial improvements to enzyme activity that substantially exceed the gains from individual mutations. Yet the molecular mechanisms of epistasis remain elusive, undermining...
6.
Woods C, Hedges L, Mulholland A, Malaisree M, Tosco P, Loeffler H, et al.
J Chem Phys
. 2024 May;
160(20).
PMID: 38814008
Sire is a Python/C++ library that is used both to prototype new algorithms and as an interoperability engine for exchanging information between molecular simulation programs. It provides a collection of...
7.
Crossley-Lewis J, Dunn J, Hickman I, Jackson F, Sunley G, Buda C, et al.
Phys Chem Chem Phys
. 2024 May;
26(23):16693-16707.
PMID: 38809246
Methyl carboxylate esters promote the formation of dimethyl ether (DME) from the dehydration of methanol in H-ZSM-5 zeolite. We employ a multilevel quantum method to explore the possible associative and...
8.
Kamsri B, Kamsri P, Punkvang A, Chimprasit A, Saparpakorn P, Hannongbua S, et al.
Biochemistry
. 2024 May;
63(11):1493-1504.
PMID: 38742407
DNA gyrases catalyze negative supercoiling of DNA, are essential for bacterial DNA replication, transcription, and recombination, and are important antibacterial targets in multiple pathogens, including , which in 2021 caused...
9.
Jabeen H, Beer M, Spencer J, van der Kamp M, Bunzel H, Mulholland A
ACS Catal
. 2024 May;
14(9):7166-7172.
PMID: 38721371
Resistance to antibiotics is a public health crisis. Although carbapenems are less susceptible to resistance than other β-lactam antibiotics, β-lactamases mediating resistance against these drugs are spreading. Here, we dissect...
10.
Walker E, Hamill C, Crean R, Connolly M, Warrender A, Kraakman K, et al.
ACS Catal
. 2024 Apr;
14(7):4379-4394.
PMID: 38633402
Many enzymes display non-Arrhenius behavior with curved Arrhenius plots in the absence of denaturation. There has been significant debate about the origin of this behavior and recently the role of...