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Atomic physics

RM1 Semiempirical Quantum Chemistry: Parameters for Trivalent Lanthanum, Cerium and Praseodymium

José Diogo L. Dutra, Manoel A. M. Filho, Gerd B. Rocha, Alfredo M. Simas, Ricardo O. Freire

published 01 Jul 2015

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Electron Transport and Nonlinear Optical Properties of Substituted Aryldimesityl Boranes: A DFT Study

Altaf Hussain Pandith, Nasarul Islam

published 05 Dec 2014

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The Five-To-Six-Coordination Transition of Ferric Human Serum Heme-Albumin Is Allosterically-Modulated by Ibuprofen and Warfarin: A Combined XAS and MD Study

Carlo Meneghini, Loris Leboffe, Monica Bionducci, Gabriella Fanali, Massimiliano Meli, Giorgio Colombo, Mauro Fasano, Paolo Ascenzi, Settimio Mobilio

published 25 Aug 2014

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High-Quality NMR Structure of Human Anti-Apoptotic Protein Domain Mcl-1(171-327) for Cancer Drug Design

Gaohua Liu, Leszek Poppe, Ken Aoki, Harvey Yamane, Jeffrey Lewis, Thomas Szyperski

published 02 May 2014

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Distant Homology Modeling of LCAT and Its Validation through In Silico Targeting and In Vitro and In Vivo Assays

Cristina Sensi, Sara Simonelli, Ilaria Zanotti, Gabriella Tedeschi, Giulia Lusardi, Guido Franceschini, Laura Calabresi, Ivano Eberini

published 15 Apr 2014

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Hybrid RHF/MP2 Geometry Optimizations with the Effective Fragment Molecular Orbital Method

Anders S. Christensen, Casper Steinmann, Dmitri G. Fedorov, Jan H. Jensen

published 18 Feb 2014

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Semiempirical Quantum Chemistry Model for the Lanthanides: RM1 (Recife Model 1) Parameters for Dysprosium, Holmium and Erbium

Manoel A. M. Filho, José Diogo L. Dutra, Gerd B. Rocha, Alfredo M. Simas, Ricardo O. Freire

published 31 Jan 2014

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Molecular Features Related to HIV Integrase Inhibition Obtained from Structure- and Ligand-Based Approaches

Luciana L. de Carvalho, Vinícius G. Maltarollo, Emmanuela Ferreira de Lima, Karen C. Weber, Kathia M. Honorio, Albérico B. F. da Silva

published 08 Jan 2014

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Solvent Dependency of the UV-Vis Spectrum of Indenoisoquinolines: Role of Keto-Oxygens as Polarity Interaction Probes

Andrea Coletta, Silvia Castelli, Giovanni Chillemi, Nico Sanna, Mark Cushman, Yves Pommier, Alessandro Desideri

published 26 Sep 2013

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NMR Structure of Temporin-1 Ta in Lipopolysaccharide Micelles: Mechanistic Insight into Inactivation by Outer Membrane

Rathi Saravanan, Mangesh Joshi, Harini Mohanram, Anirban Bhunia, Maria Luisa Mangoni, Surajit Bhattacharjya

published 09 Sep 2013

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Mapping Enzymatic Catalysis Using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry

Casper Steinmann, Dmitri G. Fedorov, Jan H. Jensen

published 12 Apr 2013

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Head-Head Interactions of Resting Myosin Crossbridges in Intact Frog Skeletal Muscles, Revealed by Synchrotron X-Ray Fiber Diffraction

Kanji Oshima, Yasunobu Sugimoto, Thomas C. Irving, Katsuzo Wakabayashi

published 20 Dec 2012

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The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds

Casper Steinmann, Dmitri G. Fedorov, Jan H. Jensen

published 23 Jul 2012

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