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Journal of Computer-Aided Molecular Design|March 1, 2014
Reinforcing the membrane-mediated mechanism of action of the anti-tuberculosis candidate drug thioridazine with molecular simulationsWojciech Kopec, Himanshu KhandeliaJournal of Computer-Aided Molecular Design|February 18, 2014
Interrogating HIV integrase for compounds that bind--a SAMPL challengeThomas S Peat, Olan Dolezal, Janet Newman, et al.Journal of Computer-Aided Molecular Design|March 22, 2021
In silico modeling of PAX8-PPARγ fusion protein in thyroid carcinoma: influence of structural perturbation by fusion on ligand-binding affinityKaori Sakaguchi, Yoshio Okiyama, Shigenori TanakaJournal of Computer-Aided Molecular Design|June 18, 2011
Application of shape-based and pharmacophore-based in silico screens for identification of Type II protein kinase inhibitorsDaniel Mucs, Richard A Bryce, Pascal BonnetJournal of Computer-Aided Molecular Design|July 28, 2011
Design of a fragment library that maximally represents available chemical spaceM N Schulz, J Landström, K Bright, et al.Journal of Computer-Aided Molecular Design|September 10, 2011
Distinct functional and conformational states of the human lymphoid tyrosine phosphatase catalytic domain can be targeted by choice of the inhibitor chemotypeDušica Vidović, Yuli Xie, Alison Rinderspacher, et al.Journal of Computer-Aided Molecular Design|September 15, 2011
Charge density distributions derived from smoothed electrostatic potential functions: design of protein reduced point charge modelsLaurence Leherte, Daniel P VercauterenJournal of Computer-Aided Molecular Design|October 4, 2011
Characterization of PDZ domain-peptide interactions using an integrated protocol of QM/MM, PB/SA, and CFEA analysesFeifei Tian, Yonggang Lv, Peng Zhou, et al.Journal of Computer-Aided Molecular Design|December 27, 2011
Frozen out: molecular modeling in the age of cryocrystallographyYvonne C Martin, Steven W MuchmoreJournal of Computer-Aided Molecular Design|December 27, 2011
Binding affinities in the SAMPL3 trypsin and host-guest blind tests estimated with the MM/PBSA and LIE methodsPaulius Mikulskis, Samuel Genheden, Patrik Rydberg, et al.Pageof 264