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  • Currently displaying 14161 - 14180 of 29634 publications
Author(s)
Publication title
Journal Name
Publication year
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
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)
18
Prediction of invasion from the early stage of an epidemic.
FJ Pérez-Reche, FM Neri, SN Taraskin, CA Gilligan
J R Soc Interface
(2012)
9
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)
33
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)
50
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
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)
8
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)
72
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)
10
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
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)
41
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)
14
Interview with Jeremy Sanders.
J Sanders
Chemical communications (Cambridge, England)
(2012)
48
Diversity-oriented synthesis: Producing chemical tools for dissecting biology
CJ O' Connor, HSG Beckmann, DR Spring
Chemical Society Reviews
(2012)
41
Supramolecular Chemistry
JR Nitschke
(2012)
4
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
Staphylococcal biofilm-forming protein has a contiguous rod-like structure.
DT Gruszka, JA Wojdyla, RJ Bingham, JP Turkenburg, IW Manfield, A Steward, AP Leech, JA Geoghegan, TJ Foster, J Clarke, JR Potts
Proceedings of the National Academy of Sciences
(2012)
109
Pharmaceutical crystallography: Is there a devil in the details?
AD Bond
Crystengcomm
(2012)
14
Synthesis and biological profiling of tellimagrandin I and analogues reveals that the medium ring can significantly modulate biological activity
S Zheng, L Laraia, CJ O'Connor, D Sorrell, YS Tan, Z Xu, AR Venkitaraman, W Wu, DR Spring
Organic and Biomolecular Chemistry
(2012)
10
Synthon preferences in cocrystals of cis -carboxamides:carboxylic acids
AM Moragues-Bartolome, W Jones, AJ Cruz-Cabeza
CrystEngComm
(2012)
14