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Title: Bovine pancreatic trypsin inhibitor crystals with different morphologies: A molecular dynamics simulation study
Authors: Hu, Z.
Jiang, J. 
Keywords: BPTI
crystal polymorphism
molecular dynamics
Issue Date: 1-Feb-2012
Citation: Hu, Z., Jiang, J. (2012-02-01). Bovine pancreatic trypsin inhibitor crystals with different morphologies: A molecular dynamics simulation study. Molecular Simulation 38 (2) : 112-118. ScholarBank@NUS Repository.
Abstract: A molecular dynamics simulation study is reported for three polymorphic protein crystals (4PTI, 5PTI and 6PTI) of bovine pancreatic trypsin inhibitor (BPTI). The simulated lattice constants are in good agreement with experimental data, indicating the reliability of force field used. The fluctuation patterns of peptide chains in the three crystals are similar, and the protein structures are fairly well maintained during simulation. We observe that water forms a pronounced hydration layer near the protein surface. The diffusion coefficients of water in the three crystals are smaller than in bulk phase, and thus, the activation energies are higher. The porosity, fluctuation of peptide chains and solvent-accessible surface area as well as the diffusion coefficients of water and counterion in 5PTI are the largest among the three crystals. The diffusion of water and counterion is anisotropic, and the degree of anisotropy increases in the order of 4PTI < 5PTI < 6PTI. Despite a slight difference, the structural and diffusion properties in the three BPTI crystals are generally close. This simulation study reveals that crystal polymorphism does not significantly affect microscopic properties in the BPTI crystals with different morphologies. Copyright © 2012 Taylor and Francis Group, LLC.
Source Title: Molecular Simulation
ISSN: 08927022
DOI: 10.1080/08927022.2011.605789
Appears in Collections:Staff Publications

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