TY - JOUR
T1 - Application of the fragment molecular orbital method for determination of atomic charges on polypeptides
AU - Okiyama, Yoshio
AU - Watanabe, Hirofumi
AU - Fukuzawa, Kaori
AU - Nakano, Tatsuya
AU - Mochizuki, Yuji
AU - Ishikawa, Takeshi
AU - Tanaka, Shigenori
AU - Ebina, Kuniyoshi
N1 - Funding Information:
The authors thank Prof. Hiroshi Chuman of Tokushima University and Dr. Alexander Schug of University of California at San Diego for very useful discussions and suggestions. This research was partly supported by Core Research for Evolutional Science and Technology (CREST) project of Japan Science and Technology Agency. Part of the computational results in this research was obtained using supercomputing resources at Information Synergy Center, Tohoku University.
PY - 2007/12/5
Y1 - 2007/12/5
N2 - The electrostatic potential fitting methods for the determination of atomic charges are applied to polypeptides on the basis of the fragment molecular orbital (FMO) method. We show that the charges determined in the pair-approximation stage agree with those determined from the conventional molecular orbital method within an error of 1%. Analyzing the dependency of charges on the structural variation of glycine trimer and the reproducibility of electrostatic potential on the surface of the ligand-binding pocket of estrogen receptor, we also show the applicability of the FMO method for atomic charge determination using the electrostatic potential fitting.
AB - The electrostatic potential fitting methods for the determination of atomic charges are applied to polypeptides on the basis of the fragment molecular orbital (FMO) method. We show that the charges determined in the pair-approximation stage agree with those determined from the conventional molecular orbital method within an error of 1%. Analyzing the dependency of charges on the structural variation of glycine trimer and the reproducibility of electrostatic potential on the surface of the ligand-binding pocket of estrogen receptor, we also show the applicability of the FMO method for atomic charge determination using the electrostatic potential fitting.
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U2 - 10.1016/j.cplett.2007.10.066
DO - 10.1016/j.cplett.2007.10.066
M3 - Article
AN - SCOPUS:36348929989
SN - 0009-2614
VL - 449
SP - 329
EP - 335
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -