Computer Simulations of Structural Organization of Water around Biomolecule

  • Run-sheng Chen
  • Xiang-shan Ni
  • Xiu-fan Shi


In order to elucidate a life system at molecular and submolecular levels, it is necessary to apply physical concepts and methods to biology. To perform computer simulations of motions of biomolecules, we must calculate the intra- and interaction energies in terms of empirical, semiempirical or ab initio methods. Using CNDO/2, we have studied the interaction between chiral molecules[1,2] and the rotation barrier of bases in nucleic acid[3,4]. Owing to the difficulties in applying CNDO and ab initio methods to macromolecules, we adopted the atom-atom potentials developed by E. Clementi to deal with polypeptide and oligonucleotide[5,6]. As neuropeptides are of interest, we calculated the interaction between leu-enkephalin and water molecule.


Water Molecule Interaction Energy Solvation Shell Chiral Molecule mRNA Template 
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Copyright information

© Springer Science+Business Media New York 1985

Authors and Affiliations

  • Run-sheng Chen
    • 1
  • Xiang-shan Ni
    • 1
  • Xiu-fan Shi
    • 2
  1. 1.Institute of BiophysicsAcademia SinicaBeijingChina
  2. 2.Kunming Institute of ZoologyAcademia SinicaKunmingChina

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