DENSITY DISTRIBUTIONS IN THE WATER SHELL OF MYOGLOBIN

Two different approaches were used to explain the distribution of wate r coordinates in the crystallographically invisible part of the unit c ell. Monte Carlo calculations were done starting from different initia l water structures. Extended Monte Carlo calculations using equal init ial structures were also used to obtain two further water structures. The differences between the Monte Carlo water structures were used to calculate the mean-square displacements of the water molecules. Monte Carlo calculations starting from different structures lead to a mean-s quare displacement of 0.58 Angstrom(2), whereas extended Monte Carlo m oves using the same initial structure only show a mean-square displace ment of 0.17 Angstrom(2). The mean-square displacement of 0.58 Angstro m(2) can be used to explain the experimental data. (C) 1996 John Wiley & Sons, Inc.