SIMULATION OF PROTEIN CRYSTAL NUCLEATION

To attempt to understand the physical principles underlying protein cr ystallization, an algorithm is described for simulating the crystal nu cleation event computationally. The validity of the approach is suppor ted by its ability to reproduce closely the well-known preference of p roteins for particular space group symmetries. The success of the algo rithm supports a recent argument that protein crystallization is limit ed primarily by the entropic effects of geometric restrictions imposed during nucleation, rather than particular energetic factors. These si mulations provide a new tool for attacking the problem of protein crys tallization by allowing quantitative evaluation of new ideas such as t he use of racemic protein mixtures. (C) 1997 Wiley-Liss, Inc.