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Atomic physics

Structural and molecular basis of angiotensin-converting enzyme by computational modeling: Insights into the mechanisms of different inhibitors

Li Fang, Mingxian Geng, [ ... ], Jingsheng Liu

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

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

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

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

Antioxidant Activities of 4-Methylumbelliferone Derivatives

Yasameen K. Al-Majedy, Ahmed A. Al-Amiery, Abdul Amir H. Kadhum, Abu Bakar Mohamad

Rapid Removal of Tetrabromobisphenol A by Ozonation in Water: Oxidation Products, Reaction Pathways and Toxicity Assessment

Ruijuan Qu, Mingbao Feng, [ ... ], Zunyao Wang

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

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

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

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

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

Atomistic modeling of alternating access of a mitochondrial ADP/ATP membrane transporter with molecular simulations

Koichi Tamura, Shigehiko Hayashi

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

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

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

Altaf Hussain Pandith, Nasarul Islam

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

Physicochemical and Nonlinear Optical Properties of Novel Environmentally Benign Heterocyclic Azomethine Dyes: Experimental and Theoretical Studies

S. M. Afzal, M. A. N. Razvi, [ ... ], Abdullah M. Asiri

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