Works matching IS 17590876 AND DT 2020 AND VI 10 AND IP 4

Results: 10

In silico toxicology: From structure–activity relationships towards deep learning and adverse outcome pathways.

Published in:

WIREs: Computational Molecular Science, 2020, v. 10, n. 4, p. 1, doi. 10.1002/wcms.1475

By:

Hemmerich, Jennifer;
Ecker, Gerhard F.

Publication type:

Article

Next generation 3D pharmacophore modeling.

Published in:

WIREs: Computational Molecular Science, 2020, v. 10, n. 4, p. 1, doi. 10.1002/wcms.1468

By:

Schaller, David;
Šribar, Dora;
Noonan, Theresa;
Deng, Lihua;
Nguyen, Trung Ngoc;
Pach, Szymon;
Machalz, David;
Bermudez, Marcel;
Wolber, Gerhard

Publication type:

Article

Mechanisms of peptide and phosphoester hydrolysis catalyzed by two promiscuous metalloenzymes (insulin degrading enzyme and glycerophosphodiesterase) and their synthetic analogues.

Published in:

WIREs: Computational Molecular Science, 2020, v. 10, n. 4, p. 1, doi. 10.1002/wcms.1466

By:

Hu, Qiaoyu;
Jayasinghe‐Arachchige, Vindi M.;
Sharma, Gaurav;
Serafim, Leonardo F.;
Paul, Thomas J.;
Prabhakar, Rajeev

Publication type:

Article

P2Y<sub>1</sub>‐like nucleotide receptors—Structures, molecular modeling, mutagenesis, and oligomerization.

Published in:

WIREs: Computational Molecular Science, 2020, v. 10, n. 4, p. 1, doi. 10.1002/wcms.1464

By:

Neumann, Alexander;
Müller, Christa E.;
Namasivayam, Vigneshwaran

Publication type:

Article

ChemML: A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data.

Published in:

WIREs: Computational Molecular Science, 2020, v. 10, n. 4, p. 1, doi. 10.1002/wcms.1458

By:

Haghighatlari, Mojtaba;
Vishwakarma, Gaurav;
Altarawy, Doaa;
Subramanian, Ramachandran;
Kota, Bhargava U.;
Sonpal, Aditya;
Setlur, Srirangaraj;
Hachmann, Johannes

Publication type:

Article

Information‐theoretic approach in density functional theory and its recent applications to chemical problems.

Published in:

WIREs: Computational Molecular Science, 2020, v. 10, n. 4, p. 1, doi. 10.1002/wcms.1461

By:

Rong, Chunying;
Wang, Bin;
Zhao, Dongbo;
Liu, Shubin

Publication type:

Article

Hierarchies of quantum chemical descriptors induced by statistical analyses of domain occupation number operators.

Published in:

WIREs: Computational Molecular Science, 2020, v. 10, n. 4, p. 1, doi. 10.1002/wcms.1456

By:

Acke, Guillaume;
De Baerdemacker, Stijn;
Martín Pendás, Ángel;
Bultinck, Patrick

Publication type:

Article

Ligand binding free energy and kinetics calculation in 2020.

Published in:

WIREs: Computational Molecular Science, 2020, v. 10, n. 4, p. 1, doi. 10.1002/wcms.1455

By:

Limongelli, Vittorio

Publication type:

Article

A modern challenge of polymer physics: Novel ways to study, interpret, and reconstruct chromatin structure.

Published in:

WIREs: Computational Molecular Science, 2020, v. 10, n. 4, p. 1, doi. 10.1002/wcms.1454

By:

Fiorillo, Luca;
Bianco, Simona;
Esposito, Andrea;
Conte, Mattia;
Sciarretta, Renato;
Musella, Francesco;
Chiariello, Andrea M.

Publication type:

Article

Issue Information.

Published in:: WIREs: Computational Molecular Science, 2020, v. 10, n. 4, p. 1, doi. 10.1002/wcms.1426
Publication type:: Article