1. End-to-end differentiable construction of molecular mechanics force fields. Issue 41 (5th October 2022) Authors: Wang, Yuanqing; Fass, Josh; Kaminow, Benjamin; Herr, John E.; Rufa, Dominic; Zhang, Ivy; Pulido, Iván; Henry, Mike; Bruce Macdonald, Hannah E.; Takaba, Kenichiro; Chodera, John D. Journal: Chemical science Issue: Volume 13:Issue 41(2022) Page Start: 12016 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Protein–ligand binding affinity prediction of cyclin‐dependent kinase‐2 inhibitors by dynamically averaged fragment molecular orbital‐based interaction energy. Issue 20 (9th June 2022) Authors: Takaba, Kenichiro; Watanabe, Chiduru; Tokuhisa, Atsushi; Akinaga, Yoshinobu; Ma, Biao; Kanada, Ryo; Araki, Mitsugu; Okuno, Yasushi; Kawashima, Yusuke; Moriwaki, Hirotomo; Kawashita, Norihito; Honma, Teruki; Fukuzawa, Kaori; Tanaka, Shigenori Journal: Journal of computational chemistry Issue: Volume 43:Issue 20(2022) Page Start: 1362 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗