Beyond predefined ligand libraries: a genetic algorithm approach for de novo discovery of catalysts for the Suzuki coupling reactions von Seumer, Julius, Jensen, Jan H.

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Unveiling causal relationship between non-covalent interactions and evaluated Young’s modulus within oligolignols-cellulose complexes von Lopez Albarran, Pablo, Herrera-Bucio, Rafael, Pizzi, Antonio, Gallo, Marco, Sánchez-Badillo, Joel A., Hernandez-Esparza, Raymundo, Garza, Jorge

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Comparing effects of attractive interactions in crowded systems: nonspecific, hydrophobic, and hydrogen bond interactions von Bazmi, Saman, Wallin, Stefan

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Genetic algorithm-based re-optimization of the Schrock catalyst for dinitrogen fixation von Strandgaard, Magnus, Seumer, Julius, Benediktsson, Bardi, Bhowmik, Arghya, Vegge, Tejs, Jensen, Jan H.

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Comprehensive study of autoignition characteristics of propane von Farhan, Muhammad

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Toeholder: a software for automated design and in silico validation of toehold riboswitches von Cisneros, Angel F., Rouleau, Francois D., Bautista, Carla, Lemieux, Pascale, Dumont-Leblond, Nathan

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In-silico assay of a dosing vehicle based on chitosan-TiO 2 and modified benzofuran-isatin molecules against Pseudomonas aeruginosa von Castro-Velázquez, Verónica, Díaz-Cervantes, Erik, Rodríguez-González, Vicente, Cortés-García, Carlos J.

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In-silico assay of a dosing vehicle based on chitosan-TiO2 and modified benzofuran-isatin molecules against Pseudomonas aeruginosa von Verónica Castro-Velázquez, Erik Díaz-Cervantes, Vicente Rodríguez-González, Carlos J. Cortés-García

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Molecular insights into the binding of carnosine and anserine to human serum carnosinase 1 (CN1) von Toviwek, Borvornwat, Koonawootrittriron, Skorn, Suwanasopee, Thanathip, Pongprayoon, Prapasiri

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Investigating the effects of intermolecular interactions on nonlinear optical properties of binary mixtures with high repetition rate femtosecond laser pulses von Gupta, Rahul Kumar, Verma, Sachin, Singhal, Sumit, Kant, Surya, Goswami, Debabrata

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Using a genetic algorithm to find molecules with good docking scores von Steinmann, Casper, Jensen, Jan H.

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Fast and automated identification of reactions with low barriers using meta-MD simulations von Rasmussen, Maria H., Jensen, Jan H.

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Efficient sequestration of lead from aqueous systems by peanut shells and compost: evidence from fixed bed column and batch scale studies von Mustafa Shah, Ghulam, Imran, Muhammad, Aiman, Umme, Mohsin Iqbal, Muhammad, Akram, Muhammad, Javeed, Hafiz Muhammad Rashad, Waqar, Atika, Rabbani, Faiz

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Cryoprotective activities of FK20, a human genome-derived intrinsically disordered peptide against cryosensitive enzymes without a stereospecific molecular interaction von Matsuo, Naoki, Goda, Natsuko, Tenno, Takeshi, Hiroaki, Hidekazu

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How to tune the absorption spectrum of chlorophylls to enable better use of the available solar spectrum von Silva, Pedro J., Osswald-Claro, Maria, Castro Mendonça, Rosário

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Adsorption of phenol over bio-based silica/calcium carbonate (CS-SiO 2 /CaCO 3 ) nanocomposite synthesized from waste eggshells and rice husks von Bwatanglang, Ibrahim Birma, Magili, Samuel T., Kaigamma, Iliya

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Path sampling for atmospheric reactions: formic acid catalysed conversion of SO 3 + H 2 O to H 2 SO 4 von Daub, Christopher D., Riccardi, Enrico, Hänninen, Vesa, Halonen, Lauri

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UV synchrotron radiation linear dichroism spectroscopy of the anti-psoriatic drug anthralin von Duy Duc Nguyen, Nykola C. Jones, Søren Vrønning Hoffmann, Jens Spanget-Larsen

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Theoretical insights into the molecular mechanism of I117V mutation in neuraminidase mediated reduction of oseltamivir drug susceptibility in A/H5N1 influenza virus von Yadav, Mohini, Igarashi, Manabu, Yamamoto, Norifumi

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Effect of femtosecond laser pulse repetition rate on nonlinear optical properties of organic liquids von Sandeep Kumar Maurya, Dheerendra Yadav, Debabrata Goswami

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