Wallqvist A - Search Results

1

Probing the donor and acceptor substrate specificity of the γ-glutamyl transpeptidase.

Hu X, Legler PM, Khavrutskii I, Scorpio A, Compton JR, Robertson KL, Friedlander AM, Wallqvist A. Hu X, et al. Among authors: wallqvist a. Biochemistry. 2012 Feb 14;51(6):1199-212. doi: 10.1021/bi200987b. Epub 2012 Feb 2. Biochemistry. 2012. PMID: 22257032

2

DOVIS 2.0: an efficient and easy to use parallel virtual screening tool based on AutoDock 4.0.

Jiang X, Kumar K, Hu X, Wallqvist A, Reifman J. Jiang X, et al. Among authors: wallqvist a. Chem Cent J. 2008 Sep 8;2:18. doi: 10.1186/1752-153X-2-18. Chem Cent J. 2008. PMID: 18778471 Free PMC article.

3

In silico analyses of substrate interactions with human serum paraoxonase 1.

Hu X, Jiang X, Lenz DE, Cerasoli DM, Wallqvist A. Hu X, et al. Among authors: wallqvist a. Proteins. 2009 May 1;75(2):486-98. doi: 10.1002/prot.22264. Proteins. 2009. PMID: 18951406

4

Interaction of the disordered Yersinia effector protein YopE with its cognate chaperone SycE.

Hu X, Lee MS, Wallqvist A. Hu X, et al. Among authors: wallqvist a. Biochemistry. 2009 Dec 1;48(47):11158-60. doi: 10.1021/bi9017347. Biochemistry. 2009. PMID: 19877667

5

Computing Relative Free Energies of Solvation using Single Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange.

Khavrutskii IV, Wallqvist A. Khavrutskii IV, et al. Among authors: wallqvist a. J Chem Theory Comput. 2010 Nov 9;6(11):3427-3441. doi: 10.1021/ct1003302. J Chem Theory Comput. 2010. PMID: 21151738 Free PMC article.

6

Improved Binding Free Energy Predictions from Single-Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange.

Khavrutskii IV, Wallqvist A. Khavrutskii IV, et al. Among authors: wallqvist a. J Chem Theory Comput. 2011 Sep 13;7(9):3001-3011. doi: 10.1021/ct2003786. J Chem Theory Comput. 2011. PMID: 22046108 Free PMC article.

7

Separation of Betti Reaction Product Enantiomers: Absolute Configuration and Inhibition of Botulinum Neurotoxin A.

Cardellina JH 2nd, Vieira RC, Eccard V, Skerry J, Montgomery V, Campbell Y, Roxas-Duncan V, Leister W, Leclair CA, Maloney DJ, Padula D, Pescitelli G, Khavrutskii I, Hu X, Wallqvist A, Smith LA. Cardellina JH 2nd, et al. Among authors: wallqvist a. ACS Med Chem Lett. 2011 Mar 10;2(5):396-401. doi: 10.1021/ml200028z. ACS Med Chem Lett. 2011. PMID: 22102940 Free PMC article.

8

Quantitative predictions of binding free energy changes in drug-resistant influenza neuraminidase.

Ripoll DR, Khavrutskii IV, Chaudhury S, Liu J, Kuschner RA, Wallqvist A, Reifman J. Ripoll DR, et al. Among authors: wallqvist a. PLoS Comput Biol. 2012;8(8):e1002665. doi: 10.1371/journal.pcbi.1002665. Epub 2012 Aug 30. PLoS Comput Biol. 2012. PMID: 22956900 Free PMC article.

9

3-substituted indole inhibitors against Francisella tularensis FabI identified by structure-based virtual screening.

Hu X, Compton JR, Abdulhameed MD, Marchand CL, Robertson KL, Leary DH, Jadhav A, Hershfield JR, Wallqvist A, Friedlander AM, Legler PM. Hu X, et al. Among authors: wallqvist a. J Med Chem. 2013 Jul 11;56(13):5275-87. doi: 10.1021/jm4001242. Epub 2013 Jul 1. J Med Chem. 2013. PMID: 23815100

10

Exploring chemical reaction mechanisms through harmonic Fourier beads path optimization.

Khavrutskii IV, Smith JB, Wallqvist A. Khavrutskii IV, et al. Among authors: wallqvist a. J Chem Phys. 2013 Oct 28;139(16):165104. doi: 10.1063/1.4826470. J Chem Phys. 2013. PMID: 24182085

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