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Currently displaying 15181 - 15200 of 30321 publications

Extracting elements of molecular structure from the all-particle wave function

E Mátyus, J Hutter, U Müller-Herold, M Reiher

J Chem Phys

(2011)

135

204302

(doi: 10.1063/1.3662487)

Which compound to select in lead optimization? Prospectively validated proteochemometric models guide preclinical development.

GJP van Westen, JK Wegner, P Geluykens, L Kwanten, I Vereycken, A Peeters, AP Ijzerman, HWT van Vlijmen, A Bender

PLoS One

(2011)

e27518

(doi: 10.1371/journal.pone.0027518)

Gas-phase formation of large neutral alkaline-earth metal tryptophan complexes.

M Marksteiner, P Haslinger, H Ulbricht, M Sclafani, H Oberhofer, C Dellago, M Arndt

Journal of the American Society for Mass Spectrometry

(2011)

1021

(doi: 10.1016/j.jasms.2008.04.028)

Label-free fluorescence detection of the depurination activity of ribosome inactivating protein toxins.

AA Tanpure, P Patheja, SG Srivatsan

Chemical Communications

(2011)

501

(doi: 10.1039/c1cc16667k)

Continuous preparation of arylmagnesium reagents in flow with inline IR monitoring

T Brodmann, P Koos, A Metzger, P Knochel, SV Ley

Organic Process Research & Development

(2011)

1102

(doi: 10.1021/op200275d)

The influence of overconstraint on the spatial distribution of mobility in an amorphous network

VK de Souza, P Harrowell

Journal of Chemical Physics

(2011)

135

194505

(doi: 10.1063/1.3662073)

Pure vibrational dephasing of triiodide in liquids and glasses

FS ZHANG, RM LYNDEN-BELL

Modern Physics Letters A

(2011)

406

(doi: 10.1142/s0217732303010570)

Monte Carlo simulations

D FRENKEL

Classical and Quantum Dynamics in Condensed Phase Simulations

(2011)

(doi: 10.1142/9789812839664_0004)

Lattice Fokker-Planck equation

S SUCCI, S MELCHIONNA, J-P HANSEN

International Journal of Modern Physics C

(2011)

459

(doi: 10.1142/s0129183106008613)

Activating Water: Important Effects of Non-leaving Groups on the Hydrolysis of Phosphate Triesters

AJ Kirby, M Medeiros, PSM Oliveira, ES Orth, TAS Brandão, EH Wanderlind, A Amer, NH Williams, F Nome

Chemistry - A European Journal

(2011)

14996

(doi: 10.1002/chem.201101926)

High-efficiency InGaN/GaN quantum well structures on large area silicon substrates

D Zhu, C McAleese, M Häberlen, MJ Kappers, N Hylton, P Dawson, G Radtke, M Couillard, GA Botton, S Sahonta, CJ Humphreys

Physica Status Solidi A Applications and Materials Science

(2011)

209

(doi: 10.1002/pssa.201100129)

Fast Algorithms for Slow Processes in Lattice-Gas Cellular Automata

D FRENKEL

International Journal of Modern Physics C

(2011)

(doi: 10.1142/S0129183191000081)

Theoretical studies of nickel atoms and nickel(II) ions coordinated with CO and BF ligands

SAC McDowell, AD Buckingham

Chemical Physics Letters

(2011)

516

146

(doi: 10.1016/j.cplett.2011.09.091)

From in silico target prediction to multi-target drug design: Current databases, methods and applications

A Koutsoukas, B Simms, J Kirchmair, PJ Bond, AV Whitmore, S Zimmer, MP Young, JL Jenkins, M Glick, RC Glen, A Bender

Journal of Proteomics

(2011)

2554

(doi: 10.1016/j.jprot.2011.05.011)

Coarse graining Escherichia coli chemotaxis: from multi-flagella propulsion to logarithmic sensing.

T Curk, F Matthäus, Y Brill-Karniely, J Dobnikar

Advances in Experimental Medicine and Biology

(2011)

736

381

(doi: 10.1007/978-1-4419-7210-1_22)

Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test

DA Bardwell, CS Adjiman, YA Arnautova, E Bartashevich, SXM Boerrigter, DE Braun, AJ Cruz-Cabeza, GM Day, RG Della Valle, GR Desiraju, BP van Eijck, JC Facelli, MB Ferraro, D Grillo, M Habgood, DWM Hofmann, F Hofmann, KVJ Jose, PG Karamertzanis, AV Kazantsev, J Kendrick, LN Kuleshova, FJJ Leusen, AV Maleev, AJ Misquitta, S Mohamed, RJ Needs, MA Neumann, D Nikylov, AM Orendt, R Pal, CC Pantelides, CJ Pickard, LS Price, SL Price, HA Scheraga, J van de Streek, TS Thakur, S Tiwari, E Venuti, IK Zhitkov

Acta Crystallogr B

(2011)

535

(doi: 10.1107/S0108768111042868)

Reentrant transition in the shear viscosity of dilute rigid-rod dispersions.

H Kobayashi, R Yamamoto

Phys Rev E Stat Nonlin Soft Matter Phys

(2011)

051404

(doi: 10.1103/physreve.84.051404)