Computer representation of molecular surfaces |
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| Affiliation: | 1. Department of Physics and International Center for Quantum and Molecular Structures, Shanghai University, Shangda Road 99, 200444 Shanghai, China;2. Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster, Corrensstraße 40, 48149 Münster, Germany;1. Laboratory for Developmental Neurobiology, RIKEN Brain Science Institute (BSI), 2-1 Hirosawa, Wako, Saitama 351-0198, Japan;2. Japan Science and Technology Agency, PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan;1. Department of Neuroscience, School of Advanced Medical Sciences and Technologies, Shiraz University of Medical Sciences, Shiraz, Iran;2. Neuroscience Research Center and Department of Physiology, Shiraz University of Medical Sciences, Shiraz, Iran;3. Department of Molecular Medicine, School of Advanced Medical Science and Technology, Shiraz University of Medical Science, Shiraz, Iran;4. Clinical Neurology Research Center, Shiraz University of Medical Sciences, Shiraz, Iran;5. Epilepsy Research Center, Shiraz University of Medical Sciences, Shiraz, Iran;1. Faculty of Engineering, Shinshu University, Wakasato, Nagano 380-8533, Japan;2. Battery Materials Division, Toyota Motor Corporation, Shizuoka 410-1193, Japan |
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| Abstract: | The simplest and earliest drawings of molecules had a line segment for each bond and could be modified in real time1. However, to understand the interaction of an enzyme with a substrate or inhibitor, or a drug or hormone with a receptor site, we must know the location of the molecular surface. Because the surfaces are so important, computer drawings have long been a useful tool in our understanding of the 3D structure of molecules.This article reviews various algorithms for representing these surfaces, either as unions of spheres or as other smoothed surfaces. |
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