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Currently displaying 14161 - 14180 of 29634 publications

Force-field dependence of chignolin folding and misfolding: Comparison with experiment and redesign

P Kührová, A De Simone, M Otyepka, RB Best

Biophysical Journal

(2012)

102

1897

(doi: 10.1016/j.bpj.2012.03.024)

Quantifying homo- and heteromolecular hydrogen bonds as a guide for adduct formation

A Delori, PTA Galek, E Pidcock, W Jones

Chemistry – A European Journal

(2012)

6835

(doi: 10.1002/chem.201103129)

Prediction of invasion from the early stage of an epidemic.

FJ Pérez-Reche, FM Neri, SN Taraskin, CA Gilligan

J R Soc Interface

(2012)

2085

(doi: 10.1098/rsif.2012.0130)

Highly Efficient Ring-Opening Reaction of Azlactone-Based Copolymer Platforms for the Design of Functionalized Materials

A Laquièvre, NS Allaway, J Lyskawa, P Woisel, J-M Lefebvre, D Fournier

Macromol Rapid Commun

(2012)

848

(doi: 10.1002/marc.201200063)

Facile backbone (1H, 15N, 13Ca, and 13C') assignment of 13C/15N-labeled proteins using orthogonal projection planes of HNN and HN(C)N experiments and its automation

D Kumar, A Borkar, RV Hosur

Magn Reson Chem

(2012)

357

(doi: 10.1002/mrc.3801)

Intrinsic disorder modulates protein self-assembly and aggregation.

A De Simone, C Kitchen, AH Kwan, M Sunde, CM Dobson, D Frenkel

Proceedings of the National Academy of Sciences

(2012)

109

6951

(doi: 10.1073/pnas.1118048109)

Routine microsecond molecular dynamics simulations with AMBER on GPUs. 1. generalized born

AW Götz, MJ Williamson, D Xu, D Poole, S Le Grand, RC Walker

J Chem Theory Comput

(2012)

1542

(doi: 10.1021/ct200909j)

Abstract 2018: Discovery of potent dual inhibitors of both XIAP and cIAP1 using fragment based drug discovery

G Chessari, I Buck, E Chiarparin, J Day, M Frederickson, K Hearn, T Heightman, P Hillmann, A Iqbal, C Johnson, J Lewis, V Martins, C Richardson, T Smyth, E Tamanini, N Thompson, G Ward, G Williams, P Williams, N Wilsher, A Woolford

Cancer Research

(2012)

2018

(doi: 10.1158/1538-7445.am2012-2018)

Design, synthesis and biological evaluation of non-natural modulators of quorum sensing in Pseudomonas aeruginosa.

JT Hodgkinson, WRJD Galloway, M Wright, IK Mati, RL Nicholson, M Welch, DR Spring

Organic & Biomolecular Chemistry

(2012)

6032

(doi: 10.1039/c2ob25198a)

Analytical evaluation of Fukui functions and real-space linear response function.

W Yang, AJ Cohen, F De Proft, P Geerlings

The Journal of chemical physics

(2012)

136

144110

(doi: 10.1063/1.3701562)

Expanding the tools available for direct ortho cupration - targeting lithium phosphidocuprates

PJ Harford, J Haywood, MR Smith, BN Bhawal, PR Raithby, M Uchiyama, AEH Wheatley

Dalton Trans

(2012)

6148

(doi: 10.1039/c2dt12415g)

Predicting cavity formation free energy: how far is the Gaussian approximation valid?

T Head-Gordon, RM Lynden-Bell, JR Dowdle, PJ Rossky

Phys Chem Chem Phys

(2012)

6996

(doi: 10.1039/c2cp00046f)

Interview with Jeremy Sanders.

J Sanders

Chemical communications (Cambridge, England)

(2012)

4931

(doi: 10.1039/c2cc90099h)

Diversity-oriented synthesis: Producing chemical tools for dissecting biology

CJ O' Connor, HSG Beckmann, DR Spring

Chemical Society Reviews

(2012)

4444

(doi: 10.1039/c2cs35023h)

Supramolecular Chemistry

JR Nitschke

(2012)

1575

Nature and structure of aluminum surface sites grafted on silica from a combination of high-field aluminum-27 solid-state NMR spectroscopy and first-principles calculations.

RN Kerber, A Kermagoret, E Callens, P Florian, D Massiot, A Lesage, C Copéret, F Delbecq, X Rozanska, P Sautet

J Am Chem Soc

(2012)

134

6767

(doi: 10.1021/ja3008566)