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  • Currently displaying 19061 - 19080 of 29903 publications
Author(s)
Publication title
Journal Name
Publication year
Random Forest Models To Predict Aqueous Solubility
DS Palmer, NM O'Boyle, RC Glen, JBO Mitchell
Journal of Chemical Information and Modeling
(2006)
47
Discussion
KJ LAIDLER, JB HASTED, G KARL, AR UBBELOHDE, KF HERZFELD, AB CALLEAR, JD LAMBERT, RGW NORRISH, WD DAVISON, J KECK, PG DICKENS, JP TOENNIES, AJ MATHESON, HJ BAUER, G SZASZ, EE NIKITIN, T CARRINGTON, TL COTTRELL, JC POLANYI, B BROCKLEHURST, IWM SMITH, B WIDOM
Novartis Foundation Symposium
(2006)
272
Luminescent Pt-II(bipyridyl)(diacetylide) chromophores with pendant binding sites as energy donors for sensitised near-infrared emission from lanthanides: Structures and photophysics of Pt-II/Ln(III) assemblies
TK Ronson, T Lazarides, H Adams, SJA Pope, D Sykes, S Faulkner, SJ Coles, MB Hursthouse, W Clegg, RW Harrington, MD Ward
Chemistry - A European Journal
(2006)
12
Monte Carlo study of substrate-induced folding and refolding of lattice proteins.
I Coluzza, D Frenkel
Biophysical Journal
(2006)
92
Computer simulations of long-time tails: What's new?
MA van der Hoef, D Frenkel
Transport Theory and Statistical Physics
(2006)
24
Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within theeMinerals escience project
MT Dove, LA Sullivan, AM Walker, RP Bruin, TOH White, K Trachenko, P Murray-Rust, IT Todorov, RP Tyer, PA Couch, KK van Dam, W Smith
Molecular Simulation
(2006)
32
In silico target fishing: Predicting biological targets from chemical structure
JL Jenkins, A Bender, JW Davies
Drug Discovery Today: Technologies
(2006)
3
A one-pot synthesis of hybrid organo-layered double hydroxide catalyst precursors
HC Greenwell, W Jones, DN Stamires, P O'Connor, MF Brady
Green Chemistry
(2006)
8
Photo-induced changes in glow-discharge-deposited amorphous silicon: The Staebler-Wronski effect
SR Elliott
Philosophical Magazine B
(2006)
39
Defect states in amorphous silicon
SR Elliott
Philosophical Magazine B
(2006)
38
Preparation and olefin-metathesis activity of cyclopentylidene-oxo initiator sites on a molybdenum carbide surface
M Siaj, I Temprano, N Dubuc, PH McBreen
Journal of Organometallic Chemistry
(2006)
691
Using DL_POLY to study the sensitivity of liquid structure to potential parameters
RM Lynden-Bell, TGA Youngs
Molecular Simulation
(2006)
32
Individually adaptable automatic QT detector
YC Chesnokov, D Nerukh, RC Glen
Computers in Cardiology
(2006)
33
Automatic Quantification of Changes in Bone in Serial MR Images of Joints
KK Leung, M Holden, N Saeed, KJ Brooks, JB Buckton, AA Williams, SP Campbell, K Changani, DG Reid, Y Zhao, M Wilde, D Rueckert, JV Hajnal, DLG Hill
IEEE Transactions on Medical Imaging
(2006)
25
An effective two-component description of colloid-polymer phase separation
A Pelissetto, J-P Hansen
Macromolecules
(2006)
39
N-terminal truncation enables crystallization of the receptor-binding domain of the FedF bacterial adhesin
M De Kerpel, I Van Molle, L Brys, L Wyns, H De Greve, J Bouckaert
Acta Crystallogr Sect F Struct Biol Cryst Commun
(2006)
62
Aqua­[bis­(2-pyridylmeth­yl)amine][chelidonato(1.5–)]copper(II) chelidonate(0.5–) monohydrate
M Fainerman-Melnikova, JK Clegg, R Codd
Acta Crystallographica Section E: Crystallographic Communications
(2006)
62
Many-electron self-interaction error in approximate density functionals.
P Mori-Sánchez, AJ Cohen, W Yang
The Journal of chemical physics
(2006)
125
Enantioselective organocatalysis.
MJ Gaunt, CCC Johansson, A McNally, NT Vo
Drug Discov Today
(2006)
12
Apparent cooperativity in the folding of multidomain proteins depends on the relative rates of folding of the constituent domains.
S Batey, J Clarke
Proceedings of the National Academy of Sciences
(2006)
103