Analytical potentials from ab initio computations for the interaction between biomolecules. VII. Polar amino acids and conclusions

Analytical atom–atom pair potentials are obtained from ab initio interaction energies between a sodium ion and glutamate, aspartate and alanine, complementing the water–amino acid potentials previously reported. A detailed discussion on optimal generation of pair potentials and related problems is presented. The view is advanced that complex chemical systems of several hundreds of atoms can realistically be analyzed by using interaction potentials rather than by direct but drastically approximated quantum‐mechanical simulations.

[1]  E. Clementi,et al.  Non-additivity in water-ion-water interactions , 1980 .

[2]  B. T. Thole,et al.  On the quantum mechanical treatment of solvent effects , 1980 .

[3]  Enrico Clementi,et al.  Computational Aspects for Large Chemical Systems , 1980 .

[4]  E. Clementi,et al.  Nonadditivity of interaction in water trimers , 1980 .

[5]  E. Clementi,et al.  Interaction of Water with DNA Single‐Helix in the A Conformation , 1979, Biopolymers.

[6]  Włodzimierz Kołos,et al.  Possible improvements of the interaction energy calculated using minimal basis sets , 1979 .

[7]  K. Singer,et al.  Calculation of the entropy of liquid chlorine and bromine by computer simulation , 1979 .

[8]  E. Clementi,et al.  The water structure in the active cleft of human carbonic anhydrase B , 1979, FEBS letters.

[9]  E. Clementi,et al.  Ab initio calculations of the interaction of ions with neutral ligands: I. Pair potentials for Na+/ether, Na+/thioether, and Na+/amide systems , 1979 .

[10]  E. Clementi,et al.  Monte carlo simulation of water solvent with biomolecules. Glycine and the corresponding zwitterion , 1978 .

[11]  Alberte Pullman,et al.  Anab initio theoretical study of the binding of ZnII with biologically significant ligands: CO2, H2O, OH−, imidazole, and imidazolate , 1978 .

[12]  J. Moult,et al.  Computer simulation of the solvent structure around biological macromolecules , 1978, Nature.

[13]  E. Clementi,et al.  Intermolecular pontentials: Interaction of water with lysozyme , 1977 .

[14]  E. Clementi.  Determination of Liquid Water Structure: Coordination Numbers for Ions and Solvation for Biological Molecules , 1976 .

[15]  E. Clementi,et al.  Study of the structure of molecular complexes , 1976 .

[16]  O. Matsuoka,et al.  CI study of the water dimer potential surface , 1976 .

[17]  E. Clementi,et al.  Study of the structure of molecular complexes. XII. Structure of liquid water obtained by Monte Carlo simulation with the Hartree–Fock potential corrected by inclusion of dispersion forces , 1975 .

[18]  J. Hasted,et al.  Physics of Electronic and Atomic Collisions , 1963, Nature.

[19]  Robert S. Mulliken,et al.  Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies , 1955 .

[20]  G. L. Hofacker.  G. Berthier et al. (Eds.): Lecture Notes in Chemistry, Vol. 2. Enrico Clementi: Determination of Liquid Water Structure. Coordination Number for Ions and Solvation for Biological Molecules. Springer‐Verlag, Berlin, Heidelberg, New York 1976. 107 Seiten, Preis: DM 18,‐ , 1978 .

[21]  E. Clementi.  Coordination Numbers and Solvation Shells , 1976 .

[22]  T. Govers,et al.  The physics of electronic and atomic collisions : VII ICPEAC Amsterdam, The Netherlands 26-30 July, 1971 : Invited papers and progress reports , 1972 .