Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation

Search Page

Filters

My NCBI Filters

Text availability

Article attribute

Article type

Publication date

Search Results

95 results

Filters applied: . Clear all
Results are displayed in a computed author sort order. The Results By Year timeline is not available.
Page 1
Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy.
Takaba K, Watanabe C, Tokuhisa A, Akinaga Y, Ma B, Kanada R, Araki M, Okuno Y, Kawashima Y, Moriwaki H, Kawashita N, Honma T, Fukuzawa K, Tanaka S. Takaba K, et al. Among authors: kawashita n. J Comput Chem. 2022 Jul 30;43(20):1362-1371. doi: 10.1002/jcc.26940. Epub 2022 Jun 9. J Comput Chem. 2022. PMID: 35678372
FMODB: The World's First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method.
Takaya D, Watanabe C, Nagase S, Kamisaka K, Okiyama Y, Moriwaki H, Yuki H, Sato T, Kurita N, Yagi Y, Takagi T, Kawashita N, Takaba K, Ozawa T, Takimoto-Kamimura M, Tanaka S, Fukuzawa K, Honma T. Takaya D, et al. Among authors: kawashita n. J Chem Inf Model. 2021 Feb 22;61(2):777-794. doi: 10.1021/acs.jcim.0c01062. Epub 2021 Jan 29. J Chem Inf Model. 2021. PMID: 33511845
Intermolecular Interaction Analyses on SARS-CoV-2 Spike Protein Receptor Binding Domain and Human Angiotensin-Converting Enzyme 2 Receptor-Blocking Antibody/Peptide Using Fragment Molecular Orbital Calculation.
Watanabe K, Watanabe C, Honma T, Tian YS, Kawashima Y, Kawashita N, Takagi T, Fukuzawa K. Watanabe K, et al. Among authors: kawashita n. J Phys Chem Lett. 2021 Apr 29;12(16):4059-4066. doi: 10.1021/acs.jpclett.1c00663. Epub 2021 Apr 21. J Phys Chem Lett. 2021. PMID: 33881894
Mordred: a molecular descriptor calculator.
Moriwaki H, Tian YS, Kawashita N, Takagi T. Moriwaki H, et al. Among authors: kawashita n. J Cheminform. 2018 Feb 6;10(1):4. doi: 10.1186/s13321-018-0258-y. J Cheminform. 2018. PMID: 29411163 Free PMC article.
Metal-Free Nitrogen-Containing Polyheterocyclic Near-Infrared (NIR) Absorption Dyes: Synthesis, Absorption Properties, and Theoretical Calculation of Substituted 5-Methylisoindolo[2,1-a]quinolines.
Fujii Y, Suwa Y, Wada Y, Takehara T, Suzuki T, Kawashima Y, Kawashita N, Takagi T, Fujioka H, Arisawa M. Fujii Y, et al. Among authors: kawashita n. ACS Omega. 2019 Mar 8;4(3):5064-5075. doi: 10.1021/acsomega.9b00315. eCollection 2019 Mar 31. ACS Omega. 2019. PMID: 31459684 Free PMC article.
Dengue Virus and Its Inhibitors: A Brief Review.
Tian YS, Zhou Y, Takagi T, Kameoka M, Kawashita N. Tian YS, et al. Among authors: kawashita n. Chem Pharm Bull (Tokyo). 2018;66(3):191-206. doi: 10.1248/cpb.c17-00794. Chem Pharm Bull (Tokyo). 2018. PMID: 29491253 Free article. Review.
95 results