Works matching IS 17590876 AND DT 2023 AND VI 13 AND IP 6

Results: 11

QM/AMOEBA description of properties and dynamics of embedded molecules.
Published in:
WIREs: Computational Molecular Science, 2023, v. 13, n. 6, p. 1, doi. 10.1002/wcms.1674
By:
- Nottoli, Michele;
- Bondanza, Mattia;
- Mazzeo, Patrizia;
- Cupellini, Lorenzo;
- Curutchet, Carles;
- Loco, Daniele;
- Lagardère, Louis;
- Piquemal, Jean‐Philip;
- Mennucci, Benedetta;
- Lipparini, Filippo
Publication type:
Article
Rational drug design targeting intrinsically disordered proteins.
Published in:
WIREs: Computational Molecular Science, 2023, v. 13, n. 6, p. 1, doi. 10.1002/wcms.1685
By:
- Wang, Hanping;
- Xiong, Ruoyao;
- Lai, Luhua
Publication type:
Article
Coarse‐grained molecular dynamics simulation of polymers: Structures and dynamics.
Published in:
WIREs: Computational Molecular Science, 2023, v. 13, n. 6, p. 1, doi. 10.1002/wcms.1683
By:
- Shi, Rui;
- Qian, Hu‐Jun;
- Lu, Zhong‐Yuan
Publication type:
Article
Theoretical designs of low‐barrier ferroelectricity.
Published in:
WIREs: Computational Molecular Science, 2023, v. 13, n. 6, p. 1, doi. 10.1002/wcms.1682
By:
- Zhong, Ting‐Ting;
- Gao, Yaxin;
- Ren, Yangyang;
- Wu, Menghao
Publication type:
Article
ChemTSv2: Functional molecular design using de novo molecule generator.
Published in:
WIREs: Computational Molecular Science, 2023, v. 13, n. 6, p. 1, doi. 10.1002/wcms.1680
By:
- Ishida, Shoichi;
- Aasawat, Tanuj;
- Sumita, Masato;
- Katouda, Michio;
- Yoshizawa, Tatsuya;
- Yoshizoe, Kazuki;
- Tsuda, Koji;
- Terayama, Kei
Publication type:
Article
Application of computational approaches in biomembranes: From structure to function.
Published in:
WIREs: Computational Molecular Science, 2023, v. 13, n. 6, p. 1, doi. 10.1002/wcms.1679
By:
- Guo, Jingjing;
- Bao, Yiqiong;
- Li, Mengrong;
- Li, Shu;
- Xi, Lili;
- Xin, Pengyang;
- Wu, Lei;
- Liu, Huanxiang;
- Mu, Yuguang
Publication type:
Article
Explainable artificial intelligence: A taxonomy and guidelines for its application to drug discovery.
Published in:
WIREs: Computational Molecular Science, 2023, v. 13, n. 6, p. 1, doi. 10.1002/wcms.1681
By:
- Ponzoni, Ignacio;
- Páez Prosper, Juan Antonio;
- Campillo, Nuria E.
Publication type:
Article
A review on computational modeling of instability and degradation issues of halide perovskite photovoltaic materials.
Published in:
WIREs: Computational Molecular Science, 2023, v. 13, n. 6, p. 1, doi. 10.1002/wcms.1677
By:
- Bhatt, Pranjul;
- Pandey, Ayush Kumar;
- Rajput, Ashutosh;
- Sharma, Kshitij Kumar;
- Moyez, Abdul;
- Tewari, Abhishek
Publication type:
Article
Keeping pace with the explosive growth of chemical libraries with structure‐based virtual screening.
Published in:
WIREs: Computational Molecular Science, 2023, v. 13, n. 6, p. 1, doi. 10.1002/wcms.1678
By:
- Kuan, Jacqueline;
- Radaeva, Mariia;
- Avenido, Adeline;
- Cherkasov, Artem;
- Gentile, Francesco
Publication type:
Article
MultiPsi: A python‐driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments.
Published in:
WIREs: Computational Molecular Science, 2023, v. 13, n. 6, p. 1, doi. 10.1002/wcms.1675
By:
- Delcey, Mickaël G.
Publication type:
Article
Issue Information.
Published in:
WIREs: Computational Molecular Science, 2023, v. 13, n. 6, p. 1, doi. 10.1002/wcms.1629
Publication type:
Article