<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><head><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"></head><p class="MsoNormal" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); line-height: 24px;"></p><p class="MsoNormal" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); line-height: 24px;">Fig.2</p><p class="MsoNormal" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); line-height: 24px;"><span lang="EN-US" class="" style="font-size: 12pt; line-height: 32px; font-family: "Times New Roman", serif;"><u class="">Could you please teach me how to accurately optimize the adstructure with MPB implicit solvation model?</u></span><span lang="EN-US" class="" style="font-size: 12pt; line-height: 32px; font-family: "Times New Roman", serif;"> Many thanks!</span><span lang="EN-US" class="" style="font-size: 12pt; line-height: 32px; font-family: "Times New Roman", serif;"><o:p class=""></o:p></span></p><p class="MsoNormal" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); line-height: 24px;"><span lang="EN-US" class="" style="font-size: 12pt; line-height: 32px; font-family: "Times New Roman", serif;">To conveniently check, I have sent the input files of MPB calculations into attachment.<o:p class=""></o:p></span></p><p class="MsoNormal" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span lang="EN-US" class="" style="font-size: 12pt; font-family: "Times New Roman", serif;"><o:p class=""></o:p></span></p><p class="MsoNormal" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); line-height: 24px;"><span lang="EN-US" class="" style="font-size: 12pt; line-height: 32px; font-family: "Times New Roman", serif;">Best Regards,<o:p class=""></o:p></span></p><p class="MsoNormal" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); line-height: 24px;"><span lang="EN-US" class="" style="font-size: 12pt; line-height: 32px; font-family: "Times New Roman", serif;">Yuan Fang</span></p><div class=""></div></body></html>