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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| Formato: | Journal article |
| Idioma: | English |
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2001
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