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Recent Publications from the Theory Research Interest Group

Decoupled Associative and Dissociative Processesin Strong yet Highly Dynamic Host-Guest Complexes
EA Appel, F Biedermann, D Hoogland, J Del Barrio, MD Driscoll, S Hay, DJ Wales, OA Scherman
– Journal of the American Chemical Society
(2017)
Numerical test of the Edwards conjecture shows that all packings are equally probable at jamming
S Martiniani, KJ Schrenk, K Ramola, B Chakraborty, D Frenkel
– Nature Physics
(2017)
Erratum: "Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method" [J. Chem. Phys. 146, 044107 (2017)].
G Jeanmairet, S Sharma, A Alavi
– The Journal of chemical physics
(2017)
146,
239901
Monte Carlo sampling for stochastic weight functions.
D Frenkel, KJ Schrenk, S Martiniani
– Proceedings of the National Academy of Sciences of the United States of America
(2017)
114,
6924
Effects of third-order susceptibility in sum frequency generation spectra: a molecular dynamics study in liquid water.
T Joutsuka, T Hirano, M Sprik, A Morita
– Physical chemistry chemical physics : PCCP
(2017)
Charge compensation at the interface between the polar NaCl(111) surface and a NaCl aqueous solution
T Sayer, C Zhang, M Sprik
– arXiv:1706.01947
Computational methodology for solubility prediction: Application to the sparingly soluble solutes.
L Li, T Totton, D Frenkel
– The Journal of chemical physics
(2017)
146,
214110
Energy landscapes for machine learning
AJ Ballard, R Das, S Martiniani, D Mehta, L Sagun, JD Stevenson, DJ Wales
– Physical chemistry chemical physics : PCCP
(2017)
19,
12585
An Open Reconfigurable Research Platform as Stepping Stone to Exascale High-Performance Computing
D Stroobandt, CB Ciobanu, MD Santambrogio, G Figueiredo, A Brokalakis, D Pnevmatikatos, M Huebner, T Becker, AJW Thom
– Proceedings of the 2017 Design, Automation and Test in Europe, DATE 2017
(2017)
416
Exploring biomolecular energy landscapes.
JA Joseph, K Röder, D Chakraborty, RG Mantell, DJ Wales
– Chemical communications (Cambridge, England)
(2017)
53,
6974
Numerical evidence for thermally induced monopoles.
P Wirnsberger, D Fijan, RA Lightwood, A Šarić, C Dellago, D Frenkel
– Proceedings of the National Academy of Sciences of the United States of America
(2017)
114,
4911
Prediction of Antibiotic Interactions Using Descriptors Derived from Molecular Structure.
DJ Mason, I Stott, S Ashenden, ZB Weinstein, I Karakoc, S Meral, N Kuru, A Bender, M Cokol
– J Med Chem
(2017)
60,
3902
Projector Quantum Monte Carlo Method for Nonlinear Wave Functions
LR Schwarz, A Alavi, GH Booth
– Phys Rev Lett
(2017)
118,
176403
Polypharmacological in Silico Bioactivity Profiling and Experimental Validation Uncovers Sedative-Hypnotic Effects of Approved and Experimental Drugs in Rat.
G Drakakis, KA Wafford, SC Brewerton, MJ Bodkin, DA Evans, A Bender
– ACS Chem Biol
(2017)
12,
1593
Emergence of complex behavior in pili-based motility in early stages of P. aeruginosa surface adaptation
Y Brill-Karniely, F Jin, GCL Wong, D Frenkel, J Dobnikar
– Scientific reports
(2017)
7,
45467
Nanoparticle assembly: A perspective and some unanswered questions
SK Kumar, G Kumaraswamy, BLV Prasad, R Bandyopadhyaya, S Granick, O Gang, VN Manoharan, D Frenkel, NA Kotov
– Current Science
(2017)
112,
1635
Improving Computational Predictions of Single-Stranded RNA Tetramers with Revised α/γ Torsional Parameters for the Amber Force Field
DJ Wales, I Yildirim
– J Phys Chem B
(2017)
121,
2989
Identification of Novel Class of Triazolo-Thiadiazoles as Potent Inhibitors of Human Heparanase and their Anticancer Activity.
CP Baburajeev, CD Mohan, S Rangappa, DJ Mason, JE Fuchs, A Bender, U Barash, I Vlodavsky, Basappa, KS Rangappa
– BMC cancer
(2017)
17,
235
Defining and quantifying frustration in the energy landscape: Applications to atomic and molecular clusters, biomolecules, jammed and glassy systems
VK de Souza, JD Stevenson, SP Niblett, JD Farrell, DJ Wales
– The Journal of chemical physics
(2017)
146,
124103
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