skip to content
Home

Department of Chemistry

 

Recent Publications from the Theory Research Interest Group

Solubilities of pyrene in organic solvents: Comparison between chemical potential calculations using a cavity-based method and direct coexistence simulations
CR Wand, M Fayaz-Torshizi, G Jiménez-Serratos, EA Müller, D Frenkel
– Journal of Chemical Thermodynamics
(2019)
131,
620
(DOI: 10.1016/j.jct.2018.11.029)
From simple liquids to colloids and soft matter
R Evans, D Frenkel, M Dijkstra
– Physics Today
(2019)
72,
38
(DOI: 10.1063/pt.3.4135)
Concordance analysis of microarray studies identifies representative gene expression changes in Parkinson's disease: a comparison of 33 human and animal studies (vol 17, pg 58, 2017)
E Oerton, A Bender
– BMC Neurology
(2019)
19,
16
(DOI: 10.1186/s12883-019-1240-7)
Complex adiabatic connection: A hidden non-Hermitian path from ground to excited states
HGA Burton, AJW Thom, P-F Loos
– J Chem Phys
(2019)
150,
041103
(DOI: 10.1063/1.5085121)
Finite electric displacement simulations of polar ionic solid-electrolyte interfaces: Application to NaCl(111)/aqueous NaCl solution.
T Sayer, M Sprik, C Zhang
– J Chem Phys
(2019)
150,
041716
(DOI: 10.1063/1.5054843)
Microscopic analysis of thermo-orientation in systems of off-centre Lennard-Jones particles
RL Jack, P Wirnsberger, A Reinhardt
Assessing the Extent of π-Electron Delocalization in Naphtho-Annelated Fluoranthenes by Means of Topological Ring-Currents
TK Dickens, RB Mallion, S Radenković
– The journal of physical chemistry. A
(2019)
acs.jpca.8b12068
(DOI: 10.1021/acs.jpca.8b12068)
Structural and Linear Elastic Properties of DNA Hydrogels by Coarse-Grained Simulation
Z Xing, C Ness, D Frenkel, E Eiser
– Macromolecules
(2019)
52,
504
(DOI: 10.1021/acs.macromol.8b01948)
Energy Landscapes for Proteins: From Single Funnels to Multifunctional Systems
K Röder, JA Joseph, BE Husic, DJ Wales
– Advanced Theory and Simulations
1800175
(DOI: 10.1002/adts.201800175)
Energy Landscape for Fold-Switching in Regulatory Protein RfaH
JA Joseph, D Chakraborty, DJ Wales
– Journal of chemical theory and computation
(2018)
15,
731
(DOI: 10.1021/acs.jctc.8b00912)
Exciting Determinants in Quantum Monte Carlo: Loading the Dice with Fast, Low-Memory Weights
VA Neufeld, AJW Thom
– J Chem Theory Comput
(2019)
15,
127
(DOI: 10.1021/acs.jctc.8b00844)
Computational Investigation of RNA A-Bulges Related to Microtubule-Associated Protein Tau Causing Frontotemporal Dementia and Parkinsonism.
DJ Wales, MD Disney, I Yildirim
– The Journal of Physical Chemistry B
(2019)
123,
57
(DOI: 10.1021/acs.jpcb.8b09139)
Lattice models and Monte Carlo methods for simulating DNA origami self-assembly.
A Cumberworth, A Reinhardt, D Frenkel
– Journal of Chemical Physics
(2018)
149,
234905
(DOI: 10.1063/1.5051835)
Intrinsically Disordered Landscapes for Human CD4 Receptor Peptide.
JA Joseph, DJ Wales
– The journal of physical chemistry. B
(2018)
122,
11906
(DOI: 10.1021/acs.jpcb.8b08371)
Evolved Minimal Frustration in Multifunctional Biomolecules.
K Röder, DJ Wales
– The journal of physical chemistry. B
(2018)
122,
10989
(DOI: 10.1021/acs.jpcb.8b03632)
Mapping Surface Hydrophobicity of α-Synuclein Oligomers at the Nanoscale.
J-E Lee, JC Sang, M Rodrigues, AR Carr, MH Horrocks, S De, MN Bongiovanni, P Flagmeier, CM Dobson, DJ Wales, SF Lee, D Klenerman
– Nano letters
(2018)
18,
7494
(DOI: 10.1021/acs.nanolett.8b02916)
First In Human Study of a Novel Biased Apelin Receptor Ligand, MM54, A G-alpha(i) Agonist/Beta-arrestin Antagonist
AP Davenport, AL Brame, RE Kuc, J Cheriyan, RR Glen, IB Wilkinson, JJ Maguire
– Circulation Research
(2018)
123,
E75
(DOI: 10.1161/RES.0000000000000236)
PhenoMeNal: Processing and analysis of Metabolomics data in the Cloud
K Peters, J Bradbury, S Bergmann, M Capuccini, M Cascante, P de Atauri, TMD Ebbels, C Foguet, R Glen, A Gonzalez-Beltran, UL Günther, E Handakas, T Hankemeier, K Haug, S Herman, P Holub, M Izzo, D Jacob, D Johnson, F Jourdan, N Kale, I Karaman, B Khalili, PE Khonsari, K Kultima, S Lampa, A Larsson, C Ludwig, P Moreno, S Neumann, JA Novella, C O'Donovan, JTM Pearce, A Peluso, ME Piras, L Pireddu, MAC Reed, P Rocca-Serra, P Roger, A Rosato, R Rueedi, C Ruttkies, N Sadawi, RM Salek, S-A Sansone, V Selivanov, O Spjuth, D Schober, EA Thévenot, M Tomasoni, M van Rijswijk, M van Vliet, MR Viant, RJM Weber, G Zanetti, C Steinbeck
– GigaScience
(2018)
(DOI: 10.1093/gigascience/giy149)
Calculation of the water-octanol partition coefficient of cholesterol for SPC, TIP3P, and TIP4P water.
JR Espinosa, CR Wand, C Vega, E Sanz, D Frenkel
– The Journal of Chemical Physics
(2018)
149,
224501
(DOI: 10.1063/1.5054056)
Maximizing gain in high-throughput screening using conformal prediction.
F Svensson, AM Afzal, U Norinder, A Bender
– Journal of Cheminformatics
(2018)
10,
7
(DOI: 10.1186/s13321-018-0260-4)

    Study at Cambridge

    About the University

    Research at Cambridge