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Department of Chemistry

 
Field-Programmable Gate Arrays and Quantum Monte Carlo: Power Efficient Co-processing for Scalable High-Performance Computing
S Cardamone, JRR Kimmitt, HGA Burton, TJ Todman, S Li, W Luk, AJW Thom
– International Journal of Quantum Chemistry
(2019)
119,
e25853
Preconditioning and Perturbative Estimators in Full Configuration Interaction Quantum Monte Carlo
NS Blunt, AJW Thom, CJC Scott
– Journal of chemical theory and computation
(2019)
15,
3537
Synthesis of C C, C N coupled novel substituted dibutyl benzothiazepinone derivatives and evaluation of their thrombin inhibitory activity
CP Baburajeev, CD Mohan, V Pandey, S Rangappa, N Shivalingegowda, L Kalash, S Devaraja, A Bender, PE Lobie, KS Rangappa, Basappa
– Bioorganic Chemistry
(2019)
87,
142
Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity.
CHG Allen, LH Mervin, SY Mahmoud, A Bender
– Journal of cheminformatics
(2019)
11,
36
Using attribution to decode binding mechanism in neural network models for chemistry.
K McCloskey, A Taly, F Monti, MP Brenner, LJ Colwell
– Proceedings of the National Academy of Sciences of the United States of America
(2019)
201820657
A novel cyclic biased agonist of the apelin receptor, MM07, is disease modifying in the rat monocrotaline model of pulmonary arterial hypertension.
P Yang, C Read, RE Kuc, D Nyimanu, TL Williams, A Crosby, G Buonincontri, M Southwood, SJ Sawiak, RC Glen, NW Morrell, AP Davenport, JJ Maguire
– British Journal of Pharmacology
(2019)
176,
1206
Colocalization Features for Classification of Tumors Using Desorption Electrospray Ionization Mass Spectrometry Imaging
P Inglese, G Correia, P Pruski, RC Glen, Z Takats
– Analytical Chemistry
(2019)
91,
6530
The pathway and kinetics of hierarchical assembly of ionic oligomers into a lyotropic columnar phase.
W Huang, S Wei, D Frenkel, N Huang
– Soft matter
(2019)
15,
4460
Go-Kit: A Tool To Enable Energy Landscape Exploration of Proteins
S Neelamraju, DJ Wales, S Gosavi
– Journal of Chemical Information and Modeling
(2019)
59,
1703
Unraveling the Large Deviation Statistics of Markovian Open Quantum Systems
F Carollo, RL Jack, JP Garrahan
– Phys Rev Lett
(2019)
122,
130605
Microscopic analysis of thermo-orientation in systems of off-centre Lennard-Jones particles.
RL Jack, P Wirnsberger, A Reinhardt
– The Journal of Chemical Physics
(2019)
150,
134501
Solubilities of pyrene in organic solvents: Comparison between chemical potential calculations using a cavity-based method and direct coexistence simulations
CR Wand, M Fayaz-Torshizi, G Jiménez-Serratos, EA Müller, D Frenkel
– Journal of Chemical Thermodynamics
(2019)
131,
620
Dynamics of an adenine-adenine RNA conformational switch from discrete path sampling
D Chakraborty, DJ Wales
– Journal of Chemical Physics
(2019)
150,
125101
Apelin peptides linked to anti-serum albumin domain antibodies retain affinity in vitro and are efficacious receptor agonists in vivo
C Read, P Yang, RE Kuc, D Nyimanu, TL Williams, RC Glen, LJ Holt, H Arulanantham, A Smart, AP Davenport, JJ Maguire
– Basic & clinical pharmacology & toxicology
(2019)
bcpt.13227
Are smooth pseudopotentials a good choice for representing short-range interactions?
P Jeszenszki, A Alavi, J Brand
– Physical Review A
(2019)
99,
033608
Diagrammatic Coupled Cluster Monte Carlo
CJC Scott, R Di Remigio, TD Crawford, AJW Thom
– The Journal of Physical Chemistry Letters
(2019)
10,
925
Signalling and transcriptional network propagation uncovers novel ulcerative colitis pathogenetic pathways from single-nucleotide polymorphisms
D Modos, J Brooks, P Sudhakar, B Verstockt, B Alexander-Dann, A Zoufir, D Fazekas, S Vermeire, T Korcsmaros, A Bender
– Journal of Crohn's and Colitis
(2019)
13,
S091
OP10 Systems genomics of ulcerative colitis: combining GWAS and signalling networks for patient stratification and individualised drug targeting in ulcerative colitis
J Brooks, D Modos, P Sudhakar, D Fazekas, A Zoufir, A Watson, M Tremelling, B Verstockt, S Vermeire, A Bender, S Carding, T Korcsmaros
– Journal of Crohn's and Colitis
(2019)
13,
S006
RNA Structure and Kinetics Including Pseudoknots through Complete Landscape Enumeration
O Kimchi, T Cragnolini, R Garmann, VN Manoharan, MP Brenner, LJ Colwell
– Biophysical Journal
(2019)
116,
353A
Multivalent Recognition at Fluid Surfaces: The Interplay of Receptor Clustering and Superselectivity
GV Dubacheva, T Curk, D Frenkel, RP Richter
– Journal of the American Chemical Society
(2019)
141,
2577