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Currently displaying 14781 - 14800 of 30639 publications

Complementing high-throughput X-ray powder diffraction data with quantum-chemical calculations: Application to piroxicam form III

K Naelapää, J van de Streek, J Rantanen, AD Bond

J Pharm Sci

(2012)

101

4214

(doi: 10.1002/jps.23287)

A total synthesis of the ammonium ionophore, (-)-enniatin B

DX Hu, M Bielitza, P Koos, SV Ley

Tetrahedron Letters

(2012)

4077

(doi: 10.1016/j.tetlet.2012.05.110)

The Silicides M₄Si₄ with M = Na, K, Rb, Cs, and Ba₂Si₄ – NMR Spectroscopy and Quantum Mechanical Calculations

T Goebel, A Ormeci, O Pecher, F Haarmann

Zeitschrift Fur Anorganische Und Allgemeine Chemie

(2012)

638

1437

(doi: 10.1002/zaac.201200198)

Smoothing of the GB1 hairpin folding landscape by interfacial confinement.

A Bhattacharya, RB Best, J Mittal

Biophysical Journal

(2012)

103

596

(doi: 10.1016/j.bpj.2012.07.005)

Discovery of novel allosteric inhibitors of HCV NS3/4a enzyme via structure-based drug design

P Pathuri, SM Saalau-Bethell, AJ Woodhead, MG Carr, G Chessari, J Coyle, M Frederickson, B Graham, C Hamlett, SD Hiscock, FP Holding, H Jhoti, R McMenamin, CW Murray, M Reader, DC Rees, SJ Rich, CJ Richardson, N Thompson, ML Verdonk, M Vinkovic, PA Williams, J Yon

Acta Crystallographica Section A: Foundations and advances

(2012)

S27

(doi: 10.1107/s0108767312099473)

Solution and solid-state supramolecular chemistry of naphthalenediimides

GD Pantos, JKM Sanders

Acta Crystallographica Section A: Foundations and advances

(2012)

S116

(doi: 10.1107/S0108767312097759)

A novel approach to crystal structure determination for organic compounds.

MD Eddleston, KE Hejczyk, EG Bithell, GM Day, W Jones

Acta Crystallographica Section A: Foundations and advances

(2012)

s109

(doi: 10.1107/s0108767312097899)

The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem

W Phadungsukanan, M Kraft, JA Townsend, P Murray-Rust

Journal of cheminformatics

(2012)

(doi: 10.1186/1758-2946-4-15)

Four-Site Cooperative Spin Crossover in Polymorphs of a Mononuclear Fe(II) Complex

AD Bond, A Lennartson, S Piligkos, CJ McKenzie

Acta Crystallographica Section A: Foundations and advances

(2012)

S78

(doi: 10.1107/S0108767312098492)

Halide Anions as Shape-Directing Agents for Obtaining High-Quality Anisotropic Gold Nanostructures

JS DuChene, W Niu, JM Abendroth, Q Sun, W Zhao, F Huo, WD Wei

Chemistry of Materials

(2012)

1392

(doi: 10.1021/cm3020397)

Continuous multiple liquid-liquid separation: Diazotization of amino acids in flow

DX Hu, M O'Brien, SV Ley

Organic Letters

(2012)

4246

(doi: 10.1021/ol301930h)

Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles

RB Best, X Zhu, J Shim, PEM Lopes, J Mittal, M Feig, AD Mackerell

Journal of chemical theory and computation

(2012)

3257

(doi: 10.1021/ct300400x)

Fabrication of Microgel Particles with Complex Shape via Selective Polymerization of Aqueous Two-Phase Systems

S Ma, J Thiele, X Liu, Y Bai, C Abell, WTS Huck

Small

(2012)

2356

(doi: 10.1002/smll.201102715)

First-order rate-determining aggregation mechanism of p53 and its implications