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Department of Chemistry

 

Recent Publications from the Theory Research Interest Group

Discovery of a small-molecule inhibitor of specific serine residue BAD phosphorylation.
V Pandey, B Wang, CD Mohan, AR Raquib, S Rangappa, V Srinivasa, JE Fuchs, KS Girish, T Zhu, A Bender, L Ma, Z Yin, Basappa, KS Rangappa, PE Lobie
– Proceedings of the National Academy of Sciences of the United States of America
(2018)
(DOI: 10.1073/pnas.1804897115)
Prospectively Validated Proteochemometric Models for the Prediction of Small-Molecule Binding to Bromodomain Proteins
KA Giblin, SJ Hughes, H Boyd, P Hansson, A Bender
– J Chem Inf Model
(2018)
58,
1870
(DOI: 10.1021/acs.jcim.8b00400)
Effects of random pinning on the potential energy landscape of a supercooled liquid.
SP Niblett, VK de Souza, RL Jack, DJ Wales
– The Journal of chemical physics
(2018)
149,
114503
(DOI: 10.1063/1.5042140)
Terahertz VRT Spectroscopy of the Water Hexamer-h12 Cage: Dramatic Libration-Induced Enhancement of Hydrogen Bond Tunneling Dynamics.
WTS Cole, Ö Yönder, AA Sheikh, RS Fellers, MR Viant, RJ Saykally, JD Farrell, DJ Wales
– The journal of physical chemistry. A
(2018)
122,
7421
(DOI: 10.1021/acs.jpca.8b05777)
Finite electric displacement simulations of polar ionic solid-electrolyte interfaces: Application to NaCl(111)/aqueous NaCl solution
T Sayer, M Sprik, C Zhang
– arXiv
Proline provides site-specific flexibility for in vivo collagen
WY Chow, CJ Forman, D Bihan, AM Puszkarska, R Rajan, DG Reid, DA Slatter, LJ Colwell, DJ Wales, RW Farndale, MJ Duer
– Scientific reports
(2018)
8,
13809
(DOI: 10.1038/s41598-018-31937-x)
Topological Ring Currents and Bond Currents in Some Neutral and Anionic Altans and Iterated Altans of Corannulene and Coronene.
TK Dickens, RB Mallion
– The journal of physical chemistry. A
(2018)
122,
7666
(DOI: 10.1021/acs.jpca.8b06862)
Discovering Highly Potent Molecules from an Initial Set of Inactives Using Iterative Screening.
I Cortés-Ciriano, NC Firth, A Bender, O Watson
– J Chem Inf Model
(2018)
58,
2000
(DOI: 10.1021/acs.jcim.8b00376)
Thermophoretic forces on a mesoscopic scale.
J Burelbach, DB Brückner, D Frenkel, E Eiser
– Soft Matter
(2018)
14,
7446
(DOI: 10.1039/c8sm01132j)
Understanding and predicting disease relationships through similarity fusion.
E Oerton, I Roberts, PSH Lewis, T Guilliams, A Bender
– Bioinformatics (Oxford, England)
(2018)
(DOI: 10.1093/bioinformatics/bty754)
Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space.
L Kalash, J Cresser-Brown, J Habchi, C Morgan, DJ Miller, RC Glen, RK Allemann, A Bender
– Eur J Med Chem
(2018)
157,
1264
(DOI: 10.1016/j.ejmech.2018.08.049)
Discovery of a non-toxic [1,2,4]triazolo[1,5-a]pyrimidin-7-one (WS-10) that modulates ABCB1-mediated multidrug resistance (MDR)
L Chang, M Xiao, L Yang, S Wang, S-Q Wang, A Bender, A Hu, Z-S Chen, B Yu, H-M Liu
– Bioorganic & medicinal chemistry
(2018)
26,
5006
(DOI: 10.1016/j.bmc.2018.08.021)
Predicting Pathways between Distant Configurations for Biomolecules.
K Röder, DJ Wales
– Journal of Chemical Theory and Computation
(2018)
14,
4271
(DOI: 10.1021/acs.jctc.8b00370)
Computational Studies of the Mechanical Stability for Single-Strand Break DNA.
P Krupa, DJ Wales, AK Sieradzan
– J Phys Chem B
(2018)
122,
8166
(DOI: 10.1021/acs.jpcb.8b05417)
Nonlinear biases, stochastically sampled effective Hamiltonians, and spectral functions in quantum Monte Carlo methods
NS Blunt, A Alavi, GH Booth
– PHYSICAL REVIEW B
(2018)
98,
ARTN 085118
(DOI: 10.1103/PhysRevB.98.085118)
Computational methodology for solubility prediction: Application to sparingly soluble organic/inorganic materials
L Li, T Totton, D Frenkel
– The Journal of chemical physics
(2018)
149,
054102
(DOI: 10.1063/1.5040366)
Hamiltonian Transformation to Compute Thermo-osmotic Forces.
R Ganti, Y Liu, D Frenkel
– Phys Rev Lett
(2018)
121,
068002
(DOI: 10.1103/physrevlett.121.068002)
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)
Time Propagation and Spectroscopy of Fermionic Systems Using a Stochastic Technique
K Guther, W Dobrautz, O Gunnarsson, A Alavi
– Phys Rev Lett
(2018)
121,
056401
(DOI: 10.1103/PhysRevLett.121.056401)
Predicting Pathways between Distant Configurations for Biomolecules
K Roder, DJ Wales
– JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2018)
14,
4271
(DOI: 10.1021/acs.jctc.8600370)

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