In this paper, we present a computational study of L-serine using ab initio molecular dynamics simulation based on density functional theory （DFT） within the ultrasoft pseudopotentials and generalized-gradient appro...In this paper, we present a computational study of L-serine using ab initio molecular dynamics simulation based on density functional theory （DFT） within the ultrasoft pseudopotentials and generalized-gradient approximation. Taking into account the intermolecular interactions, we can indeed simulate the features of the experimental results very well for L-serine zwitterions in its solid state. The vibrational spectrum of L-serine performed by DFT was in excellent agreement with our previous inelastic incoherent neutron scattering spectra measured at 20K for L-serine in the 10-200meV region on HET spectrometers at ISIS, Rutherford Appleton Laboratory.展开更多
基金Project supported by the National Natural Science Foundation of China （Grant No 10228511） and the State Key Development Program for Basic Research of China （Grant No 001CB610504）.
文摘In this paper, we present a computational study of L-serine using ab initio molecular dynamics simulation based on density functional theory （DFT） within the ultrasoft pseudopotentials and generalized-gradient approximation. Taking into account the intermolecular interactions, we can indeed simulate the features of the experimental results very well for L-serine zwitterions in its solid state. The vibrational spectrum of L-serine performed by DFT was in excellent agreement with our previous inelastic incoherent neutron scattering spectra measured at 20K for L-serine in the 10-200meV region on HET spectrometers at ISIS, Rutherford Appleton Laboratory.
