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

Results: 11

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

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

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

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

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

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

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

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

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

Issue Information.

Published in:: WIREs: Computational Molecular Science, 2023, v. 13, n. 6, p. 1, doi. 10.1002/wcms.1629
Publication type:: Article