Zobrazeno 1 - 10
of 156
pro vyhledávání: '"restrained electrostatic potential charges"'
Autor:
Schauperl, Michael1, Nerenberg, Paul S.2, Jang, Hyesu3, Wang, Lee-Ping3, Bayly, Christopher I.4, Mobley, David L.5, Gilson, Michael K.1 mgilson@health.ucsd.edu
Publikováno v:
Communications Chemistry. 4/3/2020, Vol. 3 Issue 1, p1-11. 11p.
Autor:
Paul S. Nerenberg, Michael K. Gilson, Hyesu Jang, Michael Schauperl, Christopher I. Bayly, David L. Mobley, Lee-Ping Wang
Publikováno v:
Commun Chem
Communications chemistry, vol 3, iss 1
Communications Chemistry, Vol 3, Iss 1, Pp 1-11 (2020)
Communications chemistry, vol 3, iss 1
Communications Chemistry, Vol 3, Iss 1, Pp 1-11 (2020)
The restrained electrostatic potential (RESP) approach is a highly regarded and widely used method of assigning partial charges to molecules for simulations. RESP uses a quantum-mechanical method that yields fortuitous overpolarization and thereby ac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e5cce2b27246bf8a5e4790733b0480e
https://europepmc.org/articles/PMC8204736/
https://europepmc.org/articles/PMC8204736/
Autor:
Dong, Zhi1 (AUTHOR), Jin, Wenbin1,2 (AUTHOR), Wang, Jiao1 (AUTHOR), Yin, Huiyun1 (AUTHOR), Ma, Yan1 (AUTHOR), Hu, Xixi1 (AUTHOR), Wang, Jiali1 (AUTHOR), Liu, Chen3 (AUTHOR) Lch6767@163.com, Wang, Wenping1,2 (AUTHOR) wangwenping@ynucm.edu.cn
Publikováno v:
Scientific Reports. 12/28/2024, Vol. 14 Issue 1, p1-13. 13p.
Autor:
Qu, Lihang1, Sun, Kaijian1, Jiang, Zhouyu2, Wang, Ting1, Chen, Linlin1 cllnn@hotmail.com, Shen, Chunjian1 shenchunjian1976@hotmail.com, Gu, Ruidong1 18002478700@163.com, Baud, Stephanie
Publikováno v:
Frontiers in Chemistry. 2024, p1-14. 14p.
Autor:
Adokoh, Christian K.1 cadokoh@ucc.edu.gh, Boadu, Akwasi2,3, Asiamah, Isaac4, Agoni, Clement2, Lameira, Jeronimo, Ok, Salim
Publikováno v:
Frontiers in Chemistry. 2024, p1-13. 13p.
Autor:
Rocha, Elaine Cristina Medeiros da1,2,3 (AUTHOR) elaine.rocha@ifpa.edu.br, Rocha, João Augusto Pereira da1,2,3,4 (AUTHOR) ac165051@gmail.com, da Costa, Renato Araújo2,5 (AUTHOR) barbosaedielson68@gmail.com, Costa, Andreia do Socorro Silva da2,5 (AUTHOR) luciane.brasil@uepa.br, Barbosa, Edielson dos Santos2 (AUTHOR) davibb@ufpa.br, Josino, Luiz Patrick Cordeiro4 (AUTHOR), Brasil, Luciane do Socorro Nunes dos Santos2 (AUTHOR), Vendrame, Laura Fernanda Osmari6 (AUTHOR) laura.o.vendrame@gmail.com, Machado, Alencar Kolinski6 (AUTHOR) alencarkolinski@gmail.com, Fagan, Solange Binotto6 (AUTHOR) solange.fagan@gmail.com, Brasil, Davi do Socorro Barros2 (AUTHOR)
Publikováno v:
International Journal of Molecular Sciences. Aug2024, Vol. 25 Issue 15, p8112. 20p.
Publikováno v:
Journal of Computational Chemistry; 23(3), pp 351-364 (2002)
Various methods for deriving atomic partial charges from the quantum chemical electrostatic potential and moments have been tested for the sucrose molecule. We show that if no further information is used, the charges on some carbon atoms become large
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cee932dda9f54d33a83d05142e2d537b
https://pubmed.ncbi.nlm.nih.gov/11908498
https://pubmed.ncbi.nlm.nih.gov/11908498
Autor:
Shu, Qijiang1,2,3 (AUTHOR) 14787485422@163.com, Yang, Fuhua1 (AUTHOR), Lin, Zedong4,5 (AUTHOR), Yang, Linjing1 (AUTHOR), Wang, Zhan1 (AUTHOR), Ye, Donghai1 (AUTHOR), Dong, Zhi3,6 (AUTHOR), Huang, Pengru7 (AUTHOR), Wang, Wenping3,6 (AUTHOR) wangwenping@ynucm.edu.cn
Publikováno v:
Communications Chemistry. 7/29/2024, p1-13. 13p.
Autor:
Ma, Le1 (AUTHOR), Zhang, Yongguang1 (AUTHOR), Zhang, Puyu1 (AUTHOR), Zhang, Haiyang1 (AUTHOR) zhanghy@ustb.edu.cn
Publikováno v:
Molecules. May2024, Vol. 29 Issue 10, p2244. 20p.
Autor:
Cao, Luxi1 (AUTHOR), Liu, Yaru1 (AUTHOR), Ma, Bei1 (AUTHOR), Yi, Bingxiang1 (AUTHOR), Sun, Jiaying1,2 (AUTHOR) sjy@cqut.edu.cn
Publikováno v:
Chemical Biology & Drug Design. Jan2024, Vol. 103 Issue 1, p1-11. 11p.