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Structural and molecular basis of angiotensin-converting enzyme by computational modeling: Insights into the mechanisms of different inhibitors
published 18 Apr 2019
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Solvent Dependency of the UV-Vis Spectrum of Indenoisoquinolines: Role of Keto-Oxygens as Polarity Interaction Probes
published 26 Sep 2013
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The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds
published 23 Jul 2012
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Antioxidant Activities of 4-Methylumbelliferone Derivatives
published 31 May 2016
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Rapid Removal of Tetrabromobisphenol A by Ozonation in Water: Oxidation Products, Reaction Pathways and Toxicity Assessment
published 02 Oct 2015
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High-Quality NMR Structure of Human Anti-Apoptotic Protein Domain Mcl-1(171-327) for Cancer Drug Design
published 02 May 2014
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Molecular Features Related to HIV Integrase Inhibition Obtained from Structure- and Ligand-Based Approaches
published 08 Jan 2014
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Mapping Enzymatic Catalysis Using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry
published 12 Apr 2013
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Atomistic modeling of alternating access of a mitochondrial ADP/ATP membrane transporter with molecular simulations
published 20 Jul 2017
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NMR Structure of Temporin-1 Ta in Lipopolysaccharide Micelles: Mechanistic Insight into Inactivation by Outer Membrane
published 09 Sep 2013
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Electron Transport and Nonlinear Optical Properties of Substituted Aryldimesityl Boranes: A DFT Study
published 05 Dec 2014
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Semiempirical Quantum Chemistry Model for the Lanthanides: RM1 (Recife Model 1) Parameters for Dysprosium, Holmium and Erbium
published 31 Jan 2014
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Physicochemical and Nonlinear Optical Properties of Novel Environmentally Benign Heterocyclic Azomethine Dyes: Experimental and Theoretical Studies
published 15 Sep 2016
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