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Journal of Computer-Aided Molecular Design|August 18, 2014
A QM/MM study of the associative mechanism for the phosphorylation reaction catalyzed by protein kinase A and its D166A mutantAyax Pérez-Gallegos, Mireia Garcia-Viloca, Àngels González-Lafont, et al.Journal of Computer-Aided Molecular Design|November 13, 2013
Binding of cyclic carboxylates to octa-acid deep-cavity cavitandCorinne L D Gibb, Bruce C GibbJournal of Computer-Aided Molecular Design|October 26, 2013
Novel anti-plasmodial hits identified by virtual screening of the ZINC databaseGrace Mugumbate, Ana S Newton, Philip J Rosenthal, et al.Journal of Computer-Aided Molecular Design|October 25, 2013
Structural functionality, catalytic mechanism modeling and molecular allergenicity of phenylcoumaran benzylic ether reductase, an olive pollen (Ole e 12) allergenJose C Jimenez-Lopez, Simeon O Kotchoni, Maria C Hernandez-Soriano, et al.Journal of Computer-Aided Molecular Design|August 22, 2013
Estimation of the size of drug-like chemical space based on GDB-17 dataP G Polishchuk, T I Madzhidov, A VarnekJournal of Computer-Aided Molecular Design|July 25, 2013
Design, synthesis and in vitro kinetic study of tranexamic acid prodrugs for the treatment of bleeding conditionsRafik Karaman, Hiba Ghareeb, Khuloud Kamal Dajani, et al.Journal of Computer-Aided Molecular Design|July 26, 2013
Pyridones as NNRTIs against HIV-1 mutants: 3D-QSAR and protein informaticsUtsab Debnath, Saroj Verma, Surabhi Jain, et al.Journal of Computer-Aided Molecular Design|December 27, 2011
Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: the performance of relative free energy calculationsGerhard König, Bernard R BrooksJournal of Computer-Aided Molecular Design|February 28, 2012
Force-field and quantum-mechanical binding study of selected SAMPL3 host-guest complexesNobuko Hamaguchi, Laszlo Fusti-Molnar, Stanislaw WlodekJournal of Computer-Aided Molecular Design|February 28, 2012
Blind prediction of host-guest binding affinities: a new SAMPL3 challengeHari S Muddana, C Daniel Varnado, Christopher W Bielawski, et al.Pageof 265