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 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:
- Publisher copy:
- Copyright date:
Views and Downloads
If you are the owner of this record, you can report an update to it here: Report update to this record