TY - JOUR
T1 - Fragment molecular orbital method
T2 - Use of approximate electrostatic potential
AU - Nakano, Tatsuya
AU - Kaminuma, Tsuguchika
AU - Sato, Toshiyuki
AU - Fukuzawa, Kaori
AU - Akiyama, Yutaka
AU - Uebayasi, Masami
AU - Kitaura, Kazuo
N1 - Funding Information:
This work was supported in part by grant form the Tsukuba Advanced Computing Center of the National Institute of Advanced Industrial Science and Technology (Promoted Research Projects for High Performance Computing, Grant No. 08).
PY - 2002/1/17
Y1 - 2002/1/17
N2 - Recently, we have proposed the fragment molecular orbital (FMO) method; an approximate MO method for calculating large molecules such as proteins. The method has been shown to reproduce ab initio total energies and geometries of molecules in good accuracy. The most time consuming part in the method, the calculations of environmental electrostatic potentials, were speeded up by employing the Mulliken approximation for two-electron integrals and a fractional point charge approximation. Numerical calculations on several polypeptides revealed that the approximations brought no significant loss of accuracy in the total energy of molecules and were of practical use.
AB - Recently, we have proposed the fragment molecular orbital (FMO) method; an approximate MO method for calculating large molecules such as proteins. The method has been shown to reproduce ab initio total energies and geometries of molecules in good accuracy. The most time consuming part in the method, the calculations of environmental electrostatic potentials, were speeded up by employing the Mulliken approximation for two-electron integrals and a fractional point charge approximation. Numerical calculations on several polypeptides revealed that the approximations brought no significant loss of accuracy in the total energy of molecules and were of practical use.
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U2 - 10.1016/S0009-2614(01)01416-6
DO - 10.1016/S0009-2614(01)01416-6
M3 - Article
AN - SCOPUS:0037122848
VL - 351
SP - 475
EP - 480
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 5-6
ER -