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Currently displaying 15561 - 15580 of 31156 publications

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)

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

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 Transactions

(2012)

6148

(doi: 10.1039/c2dt12415g)

Interview with Jeremy Sanders

J Sanders

Chem Commun (Camb)

(2012)

4931

(doi: 10.1039/c2cc90099h)

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)

Corrigendum: The BioPAX community standard for pathway data sharing.

E Demir, MP Cary, S Paley, K Fukuda, C Lemer, I Vastrik, G Wu, P D'Eustachio, C Schaefer, J Luciano, F Schacherer, I Martinez-Flores, Z Hu, V Jimenez-Jacinto, G Joshi-Tope, K Kandasamy, AC Lopez-Fuentes, H Mi, E Pichler, I Rodchenkov, A Splendiani, S Tkachev, J Zucker, G Gopinath, H Rajasimha, R Ramakrishnan, I Shah, M Syed, N Anwar, O Babur, M Blinov, E Brauner, D Corwin, S Donaldson, F Gibbons, R Goldberg, P Hornbeck, A Luna, P Murray-Rust, E Neumann, O Reubenacker, M Samwald, M van Iersel, S Wimalaratne, K Allen, B Braun, M Whirl-Carrillo, KH Cheung, K Dahlquist, A Finney, M Gillespie, E Glass, L Gong, R Haw, M Honig, O Hubaut, D Kane, S Krupa, M Kutmon, J Leonard, D Marks, D Merberg, V Petri, A Pico, D Ravenscroft, L Ren, N Shah, M Sunshine, R Tang, R Whaley, S Letovksy, KH Buetow, A Rzhetsky, V Schachter, BS Sobral, U Dogrusoz, S McWeeney, M Aladjem, E Birney, J Collado-Vides, S Goto, M Hucka, N Le Novère, N Maltsev, A Pandey, P Thomas, E Wingender, PD Karp, C Sander, GD Bader

Nat Biotechnol

(2012)

365

(doi: 10.1038/nbt0412-365c)

Supramolecular Chemistry

JR Nitschke

(2012)

1575

Diversity-oriented synthesis: Producing chemical tools for dissecting biology

CJ O' Connor, HSG Beckmann, DR Spring

Chem Soc Rev

(2012)

4444

(doi: 10.1039/c2cs35023h)

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)