期刊
JOURNAL OF MOLECULAR LIQUIDS
卷 147, 期 1-2, 页码 112-116出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molliq.2008.08.003
关键词
3D distribution function; Bacteriorhodopsin; Hydration structure; Shiff base; Distribution function
Water molecules often play a crucial role in biological system and their positions are of primary concern. Our recently developed integral equation theory, which is a highly parallelizable method, was applied to obtain highly parallelizable method based on the 3D-RISM theory, was applied to obtain the distribution of water molecules in Bacteriorhodopsin. The bound water molecules in the vicinity of Shiff base were correctly reproduced at a reasonable computational time. (C) 2008 Elsevier B.V. All rights reserved.
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