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机译:
Fac Sci St Jerome Case 521, UMR 6264, Lab Chim Prov, Equipe Chim Theor, F-13397 Marseille 20, France;
CEA, Ctr Etud Saclay, Inst Biol & Technol Saclay, Lab Chim Vivant,Serv Ingn Mol Prot, F-91191 Gif Sur Yvette, France;
DENSITY-FUNCTIONAL THEORY; 1ST PRINCIPLES SIMULATIONS; MOLECULAR-DYNAMICS; ELECTROSTATIC INTERACTION; MAGNETIC-PROPERTIES; PROTEIN-STRUCTURE; LIQUID WATER; MONTE-CARLO; SIDE-CHAINS; SYSTEMS;