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Atomic physics

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, [ ... ], Settimio Mobilio

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

Gaohua Liu, Leszek Poppe, [ ... ], Thomas Szyperski

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

Cristina Sensi, Sara Simonelli, [ ... ], Ivano Eberini

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

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

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, [ ... ], Ricardo O. Freire

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

Luciana L. de Carvalho, Vinícius G. Maltarollo, [ ... ], Albérico B. F. da Silva

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

Andrea Coletta, Silvia Castelli, [ ... ], Alessandro Desideri

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

Rathi Saravanan, Mangesh Joshi, [ ... ], Surajit Bhattacharjya

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

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

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

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

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

Predicting Glass Transition Temperatures of Polyarylethersulphones Using QSPR Methods

Ian Hamerton, Brendan J. Howlin, Grzegorz Kamyszek

FRET-Based Localization of Fluorescent Protein Insertions Within the Ryanodine Receptor Type 1

Shweta A. Raina, Jeffrey Tsai, Montserrat Samsó, James D. Fessenden

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