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Recent Publications from the Theory Research Interest Group

Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory.
S Sharma, AA Holmes, G Jeanmairet, A Alavi, CJ Umrigar
– J Chem Theory Comput
(2017)
Concordance analysis of microarray studies identifies representative gene expression changes in Parkinson's disease: a comparison of 33 human and animal studies.
E Oerton, A Bender
– BMC neurology
(2017)
17,
58
Toward Understanding the Cold, Hot, and Neutral Nature of Chinese Medicines Using in Silico Mode-of-Action Analysis.
X Fu, LH Mervin, X Li, H Yu, J Li, SZ Mohamad Zobir, A Zoufir, Y Zhou, Y Song, Z Wang, A Bender
– J Chem Inf Model
(2017)
What Makes Telomeres Unique?
AK Sieradzan, P Krupa, DJ Wales
– J Phys Chem B
(2017)
121,
2207
Improving Screening Efficiency through Iterative Screening Using Docking and Conformal Prediction.
F Svensson, U Norinder, A Bender
– J Chem Inf Model
(2017)
Phase Transitions in Biological Systems with Many Components
WM Jacobs, D Frenkel
– Biophys J
(2017)
112,
683
Investigating the role of boundary bricks in DNA brick self-assembly.
HK Wayment-Steele, D Frenkel, A Reinhardt
– Soft Matter
(2017)
13,
1670
Deep learning and 3D-DESI imaging reveal the hidden metabolic heterogeneity of cancer
P Inglese, JS McKenzie, A Mroz, J Kinross, K Veselkov, E Holmes, Z Takats, JK Nicholson, RC Glen
– Chem. Sci.
(2017)
Transforming the Energy Landscape of a Coiled-Coil Peptide via Point Mutations.
K Röder, DJ Wales
– J Chem Theory Comput
(2017)
13,
1468
Atomic clusters with addressable complexity.
DJ Wales
– The Journal of chemical physics
(2017)
146,
054306
Combining Internally Contracted States and Matrix Product States To Perform Multireference Perturbation Theory
S Sharma, G Knizia, S Guo, A Alavi
– Journal of Chemical Theory and Computation
(2017)
13,
488
Elabela/Toddler is an Endogenous Agonist of the Apelin APJ Receptor in the Adult Cardiovascular System, and Exogenous Administration of the Peptide Compensates for the Downregulation of its Expression in Pulmonary Arterial Hypertension
P Yang, C Read, RE Kuc, G Buonincontri, M Southwood, R Torella, PD Upton, A Crosby, SJ Sawiak, TA Carpenter, RC Glen, NW Morrell, JJ Maguire, AP Davenport
– Circulation
(2017)
135,
1160
Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method
G Jeanmairet, S Sharma, A Alavi
– Journal of Chemical Physics
(2017)
146,
A fragment profiling approach to inhibitors of the orphan M. tuberculosis P450 CYP144A1
ME Kavanagh, J Chenge, A Zoufir, KJ McLean, AG Coyne, A Bender, AW Munro, C Abell
– Biochemistry
(2017)
Self-assembly of two-dimensional binary quasicrystals: a possible route to a DNA quasicrystal
A Reinhardt, JS Schreck, F Romano, JPK Doye
– J. Phys.: Condens. Matter
(2016)
29,
014006
Probing helical transitions in a DNA duplex.
D Chakraborty, DJ Wales
– Physical chemistry chemical physics : PCCP
(2016)
19,
878
Machine learning prediction for classification of outcomes in local minimisation
R Das, DJ Wales
– Chemical Physics Letters
(2017)
667,
158
In silico target prediction for elucidating the mode of action of herbicides including prospective validation
RK Chiddarwar, SG Rohrer, A Wolf, S Tresch, S Wollenhaupt, A Bender
– J Mol Graph Model
(2017)
71,
70
[Pyr(1)]Apelin-13((1-12)) Is a Biologically Active ACE2 Metabolite of the Endogenous Cardiovascular Peptide [Pyr(1)]Apelin-13
P Yang, RE Kuc, AL Brame, A Dyson, M Singer, RC Glen, J Cheriyan, IB Wilkinson, AP Davenport, JJ Maguire
– Front Neurosci
(2017)
11,
92
Modelling compound cytotoxicity using conformal prediction and PubChem HTS data
F Svensson, U Norinder, A Bender
– Toxicology Research
(2017)
6,
73