Modification of MM force fields around heme-Fe in the CYP–ligand complex and ab initio FMO calculations for the complex

Autor: Nagura, Yoshinobu, Sabishiro, Haruna, Chimura, Nagomi, Yuguchi, Masayuki, Tada, Narutoshi, Takimoto, Daichi, Kurita, Noriyuki

Publikováno v: In Journal of Molecular Graphics and Modelling December 2024 133

Proposal of novel ApoE4 inhibitors from the natural spice Cinnamon for the treatment of Alzheimer's disease: Ab initio molecular simulations

Autor: Shaji, Divya, Das, Abhinav, Suzuki, Ryo, Nagura, Yoshinobu, Sabishiro, Haruna, Kurita, Noriyuki

Publikováno v: In Biophysical Chemistry May 2023 296

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Elucidating specific interactions for designing novel pyrrolamide derivatives as potential GyrB inhibitors based on ab initio fragment molecular orbital calculations.

Autor: Thongdee P; Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani, Thailand., Nagura Y; Department of Computer Science and Engineering, Toyohashi University of Technology, Toyohashi, Aichi, Japan., Sabishiro H; Department of Computer Science and Engineering, Toyohashi University of Technology, Toyohashi, Aichi, Japan., Phusi N; Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani, Thailand., Sukchit D; Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani, Thailand., Kamsri P; Division of Chemistry, Faculty of Science, Nakhon Phanom University, Nakhon Phanom, Thailand., Punkvang A; Division of Chemistry, Faculty of Science, Nakhon Phanom University, Nakhon Phanom, Thailand., Suttisintong K; National Nanotechnology Center, NSTDA, Pathum Thani, Thailand., Pungpo P; Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani, Thailand., Kurita N; Department of Computer Science and Engineering, Toyohashi University of Technology, Toyohashi, Aichi, Japan.

Publikováno v: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Dec 08, pp. 1-14. Date of Electronic Publication: 2023 Dec 08.