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Currently displaying 17941 - 17960 of 29680 publications

Engineering polymer informatics: Towards the computer-aided design of polymers

N Adams, P Murray‐Rust

Macromolecular Rapid Communications

(2008)

615

(doi: 10.1002/marc.200700832)

Distributed chemical computing using ChemStar: An open source Java remote method invocation architecture applied to large scale molecular data from PubChem

M Karthikeyan, S Krishnan, AK Pandey, A Bender, A Tropsha

Journal of chemical information and modeling

(2008)

691

(doi: 10.1021/ci700334f)

Binding-induced folding of a natively unstructured transcription factor

AG Turjanski, JS Gutkind, RB Best, G Hummer

PLOS Computational Biology

(2008)

e1000060

(doi: 10.1371/journal.pcbi.1000060)

CrystalEye - From Desktop to Data Repository

OJ Downing, P Murray-Rust, NE Day

http://pubs.or08.ecs.soton.ac.uk/

(2008)

Mixing in adsorbed monolayers: Perfluorinated alkanes

JE Parker, SM Clarke

Langmuir

(2008)

4833

(doi: 10.1021/la703995u)

Automated derivation of structural class symbols and extended Z ′ descriptors for molecular crystal structures in the Cambridge Structural Database

AD Bond

CrystEngComm

(2008)

411

(doi: 10.1039/b800642c)

Development of Quantitative Cell-Based Enzyme Assays in Microdroplets

A Huebner, LF Olguin, D Bratton, G Whyte, WTS Huck, AJ de Mello, JB Edel, C Abell, F Hollfelder

Analytical Chemistry

(2008)

3890

(doi: 10.1021/ac800338z)

Proton transfer in a polar solvent from ring polymer reaction rate theory.

R Collepardo-Guevara, IR Craig, DE Manolopoulos

The Journal of chemical physics

(2008)

128

144502

(doi: 10.1063/1.2883593)

Coarse-grained MD simulations of membrane protein-bilayer self-assembly

KA Scott, PJ Bond, A Ivetac, AP Chetwynd, S Khalid, MSP Sansom

Structure

(2008)

621

(doi: 10.1016/j.str.2008.01.014)

Sensitized detection of inhibitory fragments and iterative development of non-peptidic protease inhibitors by dynamic ligation screening.

MF Schmidt, A Isidro-Llobet, M Lisurek, A El-Dahshan, J Tan, R Hilgenfeld, J Rademann

Angewandte Chemie International Edition

(2008)

3275

(doi: 10.1002/anie.200704594)

Total synthesis of spirastrellolide A methyl ester - Part 1: Synthesis of an advanced C17-C40 bis-spiroacetal subunit

I Paterson, EA Anderson, SM Dalby, JH Lim, J Genovino, P Maltas, C Moessner

Angewandte Chemie - International Edition

(2008)

3016

(doi: 10.1002/anie.200705565)

Third Virial Coefficient for 4‐Arm and 6‐Arm Star Polymers

S Caracciolo, BM Mognetti, A Pelissetto

Macromolecular Theory and Simulations

(2008)

(doi: 10.1002/mats.200800001)

Total synthesis of spirastrellolide A methyl ester - Part 2: Subunit union and completion of the synthesis

I Paterson, EA Anderson, SM Dalby, JH Lim, J Genovino, P Maltas, C Moessner

Angewandte Chemie - International Edition

(2008)

3021

(doi: 10.1002/anie.200705566)

Localization and delocalization errors in density functional theory and implications for band-gap prediction.

P Mori-Sánchez, AJ Cohen, W Yang

Phys Rev Lett

(2008)

100

146401

(doi: 10.1103/PhysRevLett.100.146401)