TY - JOUR
T1 - Counterpoise-corrected interaction energy analysis based on the fragment molecular orbital scheme
AU - Okiyama, Yoshio
AU - Fukuzawa, Kaori
AU - Yamada, Haruka
AU - Mochizuki, Yuji
AU - Nakano, Tatsuya
AU - Tanaka, Shigenori
N1 - Funding Information:
We thank Dr. Ikuo Kurisaki at Ritsumeikan University for fruitful discussion. This research was performed in “Research and Development of Innovative Simulation Software (RISS)” project supported by Research and Development for Next-generation Information Technology of Ministry of Education, Culture, Sports, Science and Technology (MEXT).
PY - 2011/6/3
Y1 - 2011/6/3
N2 - Basis set superposition error (BSSE) correction with counterpoise (CP) procedure under the environmental electrostatic potential is newly introduced to interfragment interaction energy (IFIE), which is important for interaction analysis in the fragment molecular orbital method. The CP correction for IFIE is applied to a stacked dimer of base pair and a protein-ligand complex of estrogen receptor and 17β-estradiol with scaled third-order Møller-Plesset perturbation theory. The BSSEs amount to about quarter of IFIE for hydrogen-bonding and electrostatic interactions and half or even more for dispersion interactions. Estimation of IFIE with the CP correction is therefore preferred for the quantitative discussion.
AB - Basis set superposition error (BSSE) correction with counterpoise (CP) procedure under the environmental electrostatic potential is newly introduced to interfragment interaction energy (IFIE), which is important for interaction analysis in the fragment molecular orbital method. The CP correction for IFIE is applied to a stacked dimer of base pair and a protein-ligand complex of estrogen receptor and 17β-estradiol with scaled third-order Møller-Plesset perturbation theory. The BSSEs amount to about quarter of IFIE for hydrogen-bonding and electrostatic interactions and half or even more for dispersion interactions. Estimation of IFIE with the CP correction is therefore preferred for the quantitative discussion.
UR - http://www.scopus.com/inward/record.url?scp=79957735505&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=79957735505&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2011.04.070
DO - 10.1016/j.cplett.2011.04.070
M3 - Article
AN - SCOPUS:79957735505
VL - 509
SP - 67
EP - 71
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -