Ben Zhuo Lu

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The electrostatic force including the intramolecular Coulombic interactions and the electrostatic contribution of solvation effect were entirely calculated by using the finite difference Poisson-Boltzmann method (FDPB), which was incorporated into the GROMOS96 force field to complete a new finite difference stochastic dynamics procedure (FDSD). Simulations(More)
A new simulation approach for combining hydration force with generalized Langevin dynamics is developed in this paper. The exponential model is taken for the friction kernel. The hydration force determined by the boundary elementary method is taken into account as the mean force terms of the solvent, including the Coulombic interactions with the induced(More)
An effective and fast minimization approach is proposed for the prediction of protein folding, in which the 'relative entropy' is used as a minimization function and the off-lattice model is used. In this approach, we only use the information of distances between the consecutive Calpha atoms along the peptide chain and a generalized form of the contact(More)
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