Torsional diffusion Monte Carlo: A method for quantum simulations of proteins
Coupled torsional motions in proteins were treated by extending quantum diffusion Monte Carlo method. An algorithm and program were developed by interfacing the DMC method with all-atom force fields for proteins. The method gave atomic coordinates and zero-point energy averaged over the coupled tors...
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| Format: | Journal article |
| Language: | English |
| Published: |
2001
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| Summary: | Coupled torsional motions in proteins were treated by extending quantum diffusion Monte Carlo method. An algorithm and program were developed by interfacing the DMC method with all-atom force fields for proteins. The method gave atomic coordinates and zero-point energy averaged over the coupled torsional motions in the quantum ground state of the protein. Application of new algorithm was made to the proteins gp41-HIV and gelsolin . Quantum dynamical effects were found to be important for the energies and geometries of typical proteins. |
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