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Recent Publications from the Theory Research Interest Group

Synthesis of C C, C N coupled novel substituted dibutyl benzothiazepinone derivatives and evaluation of their thrombin inhibitory activity
CP Baburajeev, CD Mohan, V Pandey, S Rangappa, N Shivalingegowda, L Kalash, S Devaraja, A Bender, PE Lobie, KS Rangappa, Basappa
– Bioorganic Chemistry
(2019)
87,
142
(DOI: 10.1016/j.bioorg.2019.03.004)
Go-Kit: A Tool To Enable Energy Landscape Exploration of Proteins
S Neelamraju, DJ Wales, S Gosavi
– J Chem Inf Model
(2019)
acs.jcim.9b00007
(DOI: 10.1021/acs.jcim.9b00007)
Microscopic analysis of thermo-orientation in systems of off-centre Lennard-Jones particles
RL Jack, P Wirnsberger, A Reinhardt
– Journal of Chemical Physics
(2019)
150,
134501
(DOI: 10.1063/1.5089541)
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
– The Journal of Chemical Thermodynamics
(2019)
131,
620
(DOI: 10.1016/j.jct.2018.11.029)
Dynamics of an adenine-adenine RNA conformational switch from discrete path sampling
D Chakraborty, DJ Wales
– J Chem Phys
(2019)
150,
125101
(DOI: 10.1063/1.5070152)
Are smooth pseudopotentials a good choice for representing short-range interactions?
P Jeszenszki, A Alavi, J Brand
– Physical Review A
(2019)
99,
033608
(DOI: 10.1103/PhysRevA.99.033608)
Diagrammatic Coupled Cluster Monte Carlo.
CJC Scott, R Di Remigio, TD Crawford, AJW Thom
– The journal of physical chemistry letters
(2019)
10,
925
(DOI: 10.1021/acs.jpclett.9b00067)
P011 Signalling and transcriptional network propagation uncovers novel ulcerative colitis pathogenetic pathways from single-nucleotide polymorphisms
D Modos, J Brooks, P Sudhakar, B Verstockt, B Alexander-Dann, A Zoufir, D Fazekas, S Vermeire, T Korcsmaros, A Bender
– Journal of Crohn's and Colitis
(2019)
13,
S91
(DOI: 10.1093/ecco-jcc/jjy222.135)
Systems genomics of ulcerative colitis: combining GWAS and signalling networks for patient stratification and individualised drug targeting in ulcerative colitis
J Brooks, D Modos, P Sudhakar, D Fazekas, A Zoufir, A Watson, M Tremelling, B Verstockt, S Vermeire, A Bender, S Carding, T Korcsmaros
– Journal of Crohn's and Colitis
(2019)
13,
S6
(DOI: 10.1093/ecco-jcc/jjy222.009)
RNA Structure and Kinetics Including Pseudoknots through Complete Landscape Enumeration
O Kimchi, T Cragnolini, R Garmann, VN Manoharan, MP Brenner, LJ Colwell
– Biophysical Journal
(2019)
116,
353A
(DOI: 10.1016/j.bpj.2018.11.1922)
Multivalent Recognition at Fluid Surfaces: The Interplay of Receptor Clustering and Superselectivity
GV Dubacheva, T Curk, D Frenkel, RP Richter
– Journal of the American Chemical Society
(2019)
141,
2577
(DOI: 10.1021/jacs.8b12553)
Coupling of surface chemistry and electric double layer at TiO$_2$ electrochemical interfaces
C Zhang, J Hutter, M Sprik
Optimizing active work: Dynamical phase transitions, collective motion, and jamming
T Nemoto, É Fodor, ME Cates, RL Jack, J Tailleur
– Physical Review E
(2019)
99,
022605
(DOI: 10.1103/PhysRevE.99.022605)
Compact numerical solutions to the two-dimensional repulsive Hubbard model obtained via nonunitary similarity transformations
W Dobrautz, H Luo, A Alavi
– Physical Review B
(2019)
99,
ARTN 075119
(DOI: 10.1103/physrevb.99.075119)
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)
Sulfated ceria catalyzed synthesis of imidazopyridines and their implementation as DNA minor groove binders.
S Mohan, S Rangappa, NC Anilkumar, JE Fuchs, A Bender, Basappa, KS Rangappa, R Bhatnagar
– Chemistry & biodiversity
(2019)
cbdv.201800435
(DOI: 10.1002/cbdv.201800435)
Correction to: 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
(2019)
19,
16
(DOI: 10.1186/s12883-019-1240-7)
Finite electric displacement simulations of polar ionic solid-electrolyte interfaces: Application to NaCl(111)/aqueous NaCl solution
T Sayer, M Sprik, C Zhang
– Journal of Chemical Physics
(2019)
150,
041716
(DOI: 10.1063/1.5054843)
Complex adiabatic connection: A hidden non-Hermitian path from ground to excited states.
HGA Burton, AJW Thom, P-F Loos
– The Journal of chemical physics
(2019)
150,
041103
(DOI: 10.1063/1.5085121)
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)

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