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  • Currently displaying 14881 - 14900 of 30915 publications
Author(s)
Publication title
Journal Name
Publication year
Connecting macroscopic observables and microscopic assembly events in amyloid formation using coarse grained simulations.
NS Bieler, TPJ Knowles, D Frenkel, R Vácha
PLoS computational biology
(2012)
8
Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian
F Lipparini, C Cappelli, G Scalmani, N De Mitri, V Barone
Journal of chemical theory and computation
(2012)
8
Rapid formation of secondary organic aerosol from the photolysis of 1-nitronaphthalene: Role of naphthoxy radical self-reaction
RM Healy, Y Chen, I Kourtchev, M Kalberer, D O'Shea, JC Wenger
Environmental science & technology
(2012)
46
The structure of the polo-box domain (PBD) of polo-like kinase 1 (Plk1) in complex with hydrocinnamoyl-derivatized PLHSpTA peptide
P Sledz, M Hyvonen, YS Tan, S Lang, D Spring, C Abell, RB Best
(2012)
Aldol reactions catalyzed by l -proline functionalized polymeric nanoreactors in water
A Lu, P Cotanda, JP Patterson, DA Longbottom, RK O'Reilly
Chem Commun (Camb)
(2012)
48
Twisting transition between crystalline and fibrillar phases of aggregated peptides
TPJ Knowles, A De Simone, AW Fitzpatrick, A Baldwin, S Meehan, L Rajah, M Vendruscolo, ME Welland, CM Dobson, EM Terentjev
Phys Rev Lett
(2012)
109
Kinetic control of catalytic CVD for high-quality graphene at low temperatures.
RS Weatherup, B Dlubak, S Hofmann
ACS Nano
(2012)
6
Flow microwave technology and microreactors in synthesis
IR Baxendale, C Hornung, SV Ley, J de Mata Muñoz Molina, A Wikström
Australian Journal of Chemistry
(2012)
66
A two-directional strategy for the diversity-oriented synthesis of macrocyclic scaffolds.
KMG O'Connell, HSG Beckmann, L Laraia, HT Horsley, A Bender, AR Venkitaraman, DR Spring
Organic & Biomolecular Chemistry
(2012)
10
Switching between halogen- and hydrogen-bonding in stoichiometric variations of a cocrystal of a phosphine oxide
Y Oh, CW Nickels, F Garcia, W Jones, T Friščić
Crystengcomm
(2012)
14
Application of inhomogeneous fluid solvation theory to model the distribution and thermodynamics of water molecules around biomolecules
DJ Huggins
Phys Chem Chem Phys
(2012)
14
A state-to-state dynamical study of the Br + H2 reaction: comparison of quantum and classical trajectory results.
AN Panda, D Herráez-Aguilar, PG Jambrina, J Aldegunde, SC Althorpe, FJ Aoiz
Physical chemistry chemical physics : PCCP
(2012)
14
Dual template synthesis of a highly mesoporous SSZ-13 zeolite with improved stability in the methanol-to-olefins reaction
L Wu, V Degirmenci, PCMM Magusin, BM Szyja, EJM Hensen
Chemical communications (Cambridge, England)
(2012)
48
Spin-Transfer Pathways in Paramagnetic Lithium Transition-Metal Phosphates from Combined Broadband Isotropic Solid-State MAS NMR Spectroscopy and DFT Calculations
RJ Clément, AJ Pell, DS Middlemiss, FC Strobridge, JK Miller, MS Whittingham, L Emsley, CP Grey, G Pintacuda
Journal of the American Chemical Society
(2012)
134
A Highly Compliant Protein Native State with a Spontaneous-like Mechanical Unfolding Pathway
PO Heidarsson, I Valpapuram, C Camilloni, A Imparato, G Tiana, FM Poulsen, BB Kragelund, C Cecconi
J Am Chem Soc
(2012)
134
Taming the First-Row Diatomics: A Full Configuration Interaction Quantum Monte Carlo Study.
D Cleland, GH Booth, C Overy, A Alavi
Journal of chemical theory and computation
(2012)
8
Selective RNA versus DNA G-quadruplex targeting by situ click chemistry
M Di Antonio, G Biffi, A Mariani, E-A Raiber, R Rodriguez, S Balasubramanian
Angewandte Chemie International Edition
(2012)
51
Salt anions promote the conversion of HypF-N into amyloid-like oligomers and modulate the structure of the oligomers and the monomeric precursor state.
S Campioni, B Mannini, JP López-Alonso, IN Shalova, A Penco, E Mulvihill, DV Laurents, A Relini, F Chiti
Journal of Molecular Biology
(2012)
424
Improved description of soft layered materials with van der Waals density functional theory.
G Graziano, J Klimeš, F Fernandez-Alonso, A Michaelides
Journal of Physics Condensed Matter
(2012)
24
Lithocholic acid is an endogenous inhibitor of MDM4 and MDM2.
SM Vogel, MR Bauer, AC Joerger, R Wilcken, T Brandt, DB Veprintsev, TJ Rutherford, AR Fersht, FM Boeckler
Proceedings of the National Academy of Sciences
(2012)
109