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Torsional diffusion Monte Carlo: A method for quantum simulations of proteins

Abstract:
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.
Publication status:
Published

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Publisher copy:
10.1063/1.1368402

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
114
Issue:
22
Pages:
9725-9732
Publication date:
2001-06-08
DOI:
ISSN:
0021-9606
URN:
uuid:82b59c31-61c6-48c3-aa43-130712d085b4
Source identifiers:
52766
Local pid:
pubs:52766
Language:
English

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