SMILE-shaded molecular imaging on low-cost equipment |
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| Institution: | 1. School of Resources and Environment, Northeast Agricultural University, Harbin 150030, China;2. School of Urban and Environmental Sciences, Key Laboratory of the Ministry of Education for Earth Surface Processes, Peking University, Beijing 100871, China;1. Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, PR China;2. Department of Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, Jiangsu, PR China;3. Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science & Technology, Shanghai 200237, PR China;4. Xiangya School of Pharmaceutical Sciences, Central South University, Changsha 410013, Hunan, PR China;1. Division of Newborn Medicine, Boston Children’s Hospital, 300 Longwood Avenue, Boston, MA 02115, USA;2. Department of Pediatrics, Harvard Medical School, Boston MA 02115, USA;1. Department of Chemistry of Natural Compounds, University of Chemistry and Technology, Prague, Technická 5, 16628 Prague 6, Czech Republic;2. Forensic Laboratory of Biologically Active Substances, University of Chemistry and Technology, Prague, Technická 5, 16628 Prague 6, Czech Republic;3. Department of Inorganic Chemistry, University of Chemistry and Technology, Prague, Technická 5, 16628 Prague 6, Czech Republic;1. Department of Chemistry, Washington State University, Pullman, Washington 99164, United States;2. Key Laboratory for Advanced Materials and Institute of Fine Chemicals, East China University of Science and Technology, Shanghai 200237, PR China |
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| Abstract: | The SMILE program runs under MS-DOS on IBM PC AT-compatible computers equipped with the SM640 or the PG640 Matrox graphic board. The program allows real-time three-dimensional (3D) animation and modeling of several isolated molecules that can be built from scratch, manipulated interactively and compared by superimposition.SMILE enables users to compute atomic partial charges, molecular surface area, molecular volume, electrostatic and nonbonded potential energies. PLUTO, ORTEP, and MMP2 input files are set up automatically. The program also provides simple access to crystal packing by real-time animation of the unit cell contents, interactive inspection of the relevant stereochemical parameters and fragment manipulation within the unit cell. SMILE animates stereo views and produces beautiful shaded 3D images (8 colors, 32 shades each) of molecules in many different styles—stick, ball-and-stick, CPK (space filling), and transparent CPK with backbone. |
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