The position of water molecules in Bacteriorhodopsin: A three-dimensional distribution function study

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.