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Recent Publications from the Theory Research Interest Group

Modelling Electron Transfers Using Quasidiabatic Hartree-Fock States
KT Jensen, RL Benson, S Cardamone, AJW Thom
– Journal of Chemical Theory and Computation
(2018)
(DOI: 10.1021/acs.jctc.8b00379)
Developments in toxicogenomics: understanding and predicting compound-induced toxicity from gene expression data.
B Alexander-Dann, LL Pruteanu, E Oerton, N Sharma, I Berindan-Neagoe, D Módos, A Bender
– Molecular Omics
(2018)
14,
218
(DOI: 10.1039/c8mo00042e)
Special Issue on Liquid Matter 2017.
D Frenkel
– Journal of Physics: Condensed Matter
(2018)
30,
290301
(DOI: 10.1088/1361-648x/aacbe0)
Predicting Pathways between Distant Configurations for Biomolecules.
K Röder, DJ Wales
– Journal of Chemical Theory and Computation
(2018)
(DOI: 10.1021/acs.jctc.8b00370)
Synthesis of structurally diverse N-substituted quaternary carbon containing small molecules from α,α-disubstituted propargyl amino esters
N Mateu, SL Kidd, L Kalash, HF Sore, A Madin, A Bender, DR Spring
– Chemistry
(2018)
(DOI: 10.1002/chem.201803143)
SPUTNIK: an R package for filtering of spatially related peaks in mass spectrometry imaging data.
P Inglese, G Correia, Z Takats, JK Nicholson, RC Glen
– Bioinformatics (Oxford, England)
(2018)
(DOI: 10.1093/bioinformatics/bty622)
Addressing hysteresis and slow equilibration issues in cavity-based calculation of chemical potentials.
CR Wand, TS Totton, D Frenkel
– The Journal of chemical physics
(2018)
149,
014105
(DOI: 10.1063/1.5036963)
Mean-field Matsubara dynamics: Analysis of path-integral curvature effects in rovibrational spectra
G Trenins, SC Althorpe
– J. Chem. Phys.
(2018)
149,
014102
(DOI: 10.1063/1.5038616)
Exotic bilayer crystals in a strong magnetic field
WN Faugno, AJ Duthie, DJ Wales, JK Jain
– Physical Review B
(2018)
97,
ARTN 245424
(DOI: 10.1103/PhysRevB.97.245424)
Tunneling splittings from path-integral molecular dynamics using a Langevin thermostat
CL Vaillant, DJ Wales, SC Althorpe
– The Journal of chemical physics
(2018)
148,
234102
(DOI: 10.1063/1.5029258)
Evolved Minimal Frustration in Multifunctional Biomolecules
K Röder, DJ Wales
– J Phys Chem B
(2018)
(DOI: 10.1021/acs.jpcb.8b03632)
Direct observation and rational design of nucleation behavior in addressable self-assembly
M Sajfutdinow, WM Jacobs, A Reinhardt, C Schneider, DM Smith
– Proceedings of the National Academy of Sciences of the United States of America
(2018)
115,
E5877
(DOI: 10.1073/pnas.1806010115)
Extending in Silico Protein Target Prediction Models to Include Functional Effects.
LH Mervin, AM Afzal, L Brive, O Engkvist, A Bender
– Front Pharmacol
(2018)
9,
613
(DOI: 10.3389/fphar.2018.00613)
Energy Landscapes of Mini-Dumbbell DNA Octanucleotides
JS Klimavicz, K Röder, DJ Wales
– Journal of Chemical Theory and Computation
(2018)
14,
3870
(DOI: 10.1021/acs.jctc.8b00262)
Theoretical Prediction of Thermal Polarization.
P Wirnsberger, C Dellago, D Frenkel, A Reinhardt
– Phys Rev Lett
(2018)
120,
226001
(DOI: 10.1103/PhysRevLett.120.226001)
Can the inhibition of cytochrome P450 in aquatic invertebrates due to azole fungicides be estimated with in silico and in vitro models and extrapolated between species?
M Gottardi, JD Tyzack, A Bender, N Cedergreen
– Aquatic toxicology (Amsterdam, Netherlands)
(2018)
201,
11
(DOI: 10.1016/j.aquatox.2018.05.017)
Pressure gradients fail to predict diffusio-osmosis.
Y Liu, R Ganti, D Frenkel
– Journal of Physics: Condensed Matter
(2018)
30,
205002
(DOI: 10.1088/1361-648x/aabd58)
A Fast and Quantitative Method for Post-translational Modification and Variant Enabled Mapping of Peptides to Genomes
CN Schlaffner, GJ Pirklbauer, A Bender, JAJ Steen, JS Choudhary
– Journal of visualized experiments : JoVE
(2018)
(DOI: 10.3791/57633)
Loss surface of XOR artificial neural networks
D Mehta, X Zhao, EA Bernal, DJ Wales
– Phys Rev E
(2018)
97,
052307
(DOI: 10.1103/physreve.97.052307)
Efficient characterisation of large deviations using population dynamics
T Brewer, SR Clark, R Bradford, RL Jack
– Journal of Statistical Mechanics: Theory and Experiment
(2018)
2018,
053204
(DOI: 10.1088/1742-5468/aab3ef)

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