Publications | Department of Chemistry

From sticky-hard-sphere to Lennard-Jones-type clusters

L Trombach, RS Hoy, DJ Wales, P Schwerdtfeger

– Physical Review E

(2018)

97,

043309

Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity prediction.

MC Robinson, RC Glen, AA Lee

– J Comput Aided Mol Des

(2020)

(DOI: 10.1007/s10822-019-00274-0)

Counterion-trapped-molecules: from high polarity and enriched IR spectra to induced isomerization

FY Naumkin, DJ Wales

– Chemphyschem

(2020)

cphc.201901112

(DOI: 10.1002/cphc.201901112)

Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes.

BC Huynh, AJW Thom

– Journal of Chemical Theory and Computation

(2020)

acs.jctc.9b00900

(DOI: 10.1021/acs.jctc.9b00900)

Multifunnel energy landscapes for phosphorylated translation repressor 4E-BP2 and its mutants.

W Kang, F Jiang, Y-D Wu, DJ Wales

– J Chem Theory Comput

(2019)

16,

800

(DOI: 10.1021/acs.jctc.9b01042)

Structural transitions in the RNA 7SK 5' hairpin and their effect on HEXIM binding.

K Röder, G Stirnemann, A-C Dock-Bregeon, DJ Wales, S Pasquali

– Nucleic acids research

(2020)

48,

373

(DOI: 10.1093/nar/gkz1071)

A multifunnel energy landscape encodes the competing $\alpha$-helix and $\beta$-hairpin conformations for a designed peptide

D Chakraborty, Y Chebaro, DJ Wales

– Physical chemistry chemical physics : PCCP

(2020)

22,

1359

(DOI: 10.1039/c9cp04778f)

Electromechanics of the liquid water vapour interface

C Zhang, M Sprik

– arXiv:1912.10540v1

Which quantum statistics–classical dynamics method is best for water?

RL Benson, G Trenins, SC Althorpe

– Faraday discussions

(2019)

221,

350

(DOI: 10.1039/C9FD00077A)

Unbiasing the initiator approximation in full configuration interaction quantum Monte Carlo.

K Ghanem, AY Lozovoi, A Alavi

– J Chem Phys

(2019)

151,

224108

(DOI: 10.1063/1.5134006)

Flip rearrangement in the water pentamer: Analysis of electronic structure

T Xu, X Bin, SR Kirk, DJ Wales, S Jenkins

– International Journal of Quantum Chemistry

(2019)

ARTN e26124

(DOI: 10.1002/qua.26124)

Nested basin-sampling.

M Griffiths, DJ Wales

– J Chem Theory Comput

(2019)

15,

6865

(DOI: 10.1021/acs.jctc.9b00567)

Zero-point energy and tunnelling: general discussion

SC Althorpe, AM Alvertis, W Barford, RL Benson, I Burghardt, S Giannini, S Habershon, S Hammes-Schiffer, S Hay, S Iyengar, A Kelly, K Komarova, J Lawrence, Y Litman, C Martens, RJ Maurer, D Plant, M Rossi, K Sakaushi, A Schile, S Sturniolo, DP Tew, G Trenins, G Worth

– Faraday Discussions

(2019)

221,

478

(DOI: 10.1039/C9FD90075F)

KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images.

I Cortes-Ciriano, A Bender

– Journal of cheminformatics

(2019)

11,

(DOI: 10.1186/s13321-019-0364-5)

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

– J Cheminform

(2019)

11,

(DOI: 10.1186/s13321-019-0356-5)

A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures

K Liao, XZ Li, A Alavi, A Grüneis

– npj Computational Materials

(2019)

110

(DOI: 10.1038/s41524-019-0243-7)