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- Currently displaying 14881 - 14900 of 30915 publications
Connecting macroscopic observables and microscopic assembly events in amyloid formation using coarse grained simulations.
PLoS computational biology
(2012)
8
e1002692
(doi: 10.1371/journal.pcbi.1002692)
Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian
Journal of chemical theory and computation
(2012)
8
4270
(doi: 10.1021/ct300635c)
Rapid formation of secondary organic aerosol from the photolysis of 1-nitronaphthalene: Role of naphthoxy radical self-reaction
Environmental science & technology
(2012)
46
11813
(doi: 10.1021/es302841j)
The structure of the polo-box domain (PBD) of polo-like kinase 1 (Plk1) in complex with hydrocinnamoyl-derivatized PLHSpTA peptide
(2012)
(doi: 10.2210/pdb4e67/pdb)
Aldol reactions catalyzed by l -proline functionalized polymeric nanoreactors in water
Chem Commun (Camb)
(2012)
48
9699
(doi: 10.1039/c2cc35170f)
Twisting transition between crystalline and fibrillar phases of aggregated peptides
Phys Rev Lett
(2012)
109
158101
Kinetic control of catalytic CVD for high-quality graphene at low temperatures.
ACS Nano
(2012)
6
9996
(doi: 10.1021/nn303674g)
Flow microwave technology and microreactors in synthesis
Australian Journal of Chemistry
(2012)
66
131
(doi: 10.1071/CH12365)
A two-directional strategy for the diversity-oriented synthesis of macrocyclic scaffolds.
Organic & Biomolecular Chemistry
(2012)
10
7545
(doi: 10.1039/c2ob26272j)
Switching between halogen- and hydrogen-bonding in stoichiometric variations of a cocrystal of a phosphine oxide
Crystengcomm
(2012)
14
6110
(doi: 10.1039/c2ce25653c)
Application of inhomogeneous fluid solvation theory to model the distribution and thermodynamics of water molecules around biomolecules
Phys Chem Chem Phys
(2012)
14
15106
(doi: 10.1039/c2cp42631e)
A state-to-state dynamical study of the Br + H2 reaction: comparison of quantum and classical trajectory results.
Physical chemistry chemical physics : PCCP
(2012)
14
13067
(doi: 10.1039/c2cp41825h)
Dual template synthesis of a highly mesoporous SSZ-13 zeolite with improved stability in the methanol-to-olefins reaction
Chemical communications (Cambridge, England)
(2012)
48
9492
(doi: 10.1039/c2cc33994c)
Spin-Transfer Pathways in Paramagnetic Lithium Transition-Metal Phosphates from Combined Broadband Isotropic Solid-State MAS NMR Spectroscopy and DFT Calculations
Journal of the American Chemical Society
(2012)
134
17178
(doi: 10.1021/ja306876u)
A Highly Compliant Protein Native State with a Spontaneous-like Mechanical Unfolding Pathway
J Am Chem Soc
(2012)
134
17068
(doi: 10.1021/ja305862m)
Taming the First-Row Diatomics: A Full Configuration Interaction Quantum Monte Carlo Study.
Journal of chemical theory and computation
(2012)
8
4138
(doi: 10.1021/ct300504f)
Selective RNA versus DNA G-quadruplex targeting by situ click chemistry
Angewandte Chemie International Edition
(2012)
51
11073
(doi: 10.1002/anie.201206281)
Salt anions promote the conversion of HypF-N into amyloid-like oligomers and modulate the structure of the oligomers and the monomeric precursor state.
Journal of Molecular Biology
(2012)
424
132
(doi: 10.1016/j.jmb.2012.09.023)
Improved description of soft layered materials with van der Waals density functional theory.
Journal of Physics Condensed Matter
(2012)
24
424216
Lithocholic acid is an endogenous inhibitor of MDM4 and MDM2.
Proceedings of the National Academy of Sciences
(2012)
109
16906
(doi: 10.1073/pnas.1215060109)