Works matching IS 17590876 AND DT 2024 AND VI 14 AND IP 1

Results: 23

Issue Information.

Published in:: WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1667
Publication type:: Article

Correction to "The versatility of the Cholesky decomposition in electronic structure theory".

Published in:: 2024
Publication type:: Correction Notice

Toward generalizable structure‐based deep learning models for protein–ligand interaction prediction: Challenges and strategies.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1705

By:

Moon, Seokhyun;
Zhung, Wonho;
Kim, Woo Youn

Publication type:

Article

Cover Image, Volume 14, Issue 1.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1709

By:

Löffelsender, Sarah;
Beaujean, Pierre;
de Wergifosse, Marc

Publication type:

Article

Complexity of life sciences in quantum and AI era.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1701

By:

Pyrkov, Alexey;
Aliper, Alex;
Bezrukov, Dmitry;
Podolskiy, Dmitriy;
Ren, Feng;
Zhavoronkov, Alex

Publication type:

Article

Two‐dimensional hypercoordinate chemistry: Challenges and prospects.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1699

By:

Song, Bingyi;
Yang, Li‐Ming

Publication type:

Article

Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1704

By:

Wang, Lingling;
Zhang, Qianqian;
Tong, Henry H. Y.;
Yao, Xiaojun;
Liu, Huanxiang;
Li, Guohui

Publication type:

Article

A brief history of amyloid aggregation simulations.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1703

By:

Fatafta, Hebah;
Khaled, Mohammed;
Kav, Batuhan;
Olubiyi, Olujide O.;
Strodel, Birgit

Publication type:

Article

Variational determination of the two‐electron reduced density matrix: A tutorial review.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1702

By:

Eugene DePrince, A.

Publication type:

Article

Chemical complexity challenge: Is multi‐instance machine learning a solution?

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1698

By:

Zankov, Dmitry;
Madzhidov, Timur;
Varnek, Alexandre;
Polishchuk, Pavel

Publication type:

Article

Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1697

By:

Finney, Aaron R.;
Salvalaglio, Matteo

Publication type:

Article

Subsystem density‐functional theory (update).

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1700

By:

Jacob, Christoph R.;
Neugebauer, Johannes

Publication type:

Article

Jellyfish: A modular code for wave function‐based electron dynamics simulations and visualizations on traditional and quantum compute architectures.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1696

By:

Langkabel, Fabian;
Krause, Pascal;
Bande, Annika

Publication type:

Article

Simplified quantum chemistry methods to evaluate non‐linear optical properties of large systems.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1695

By:

Löffelsender, Sarah;
Beaujean, Pierre;
de Wergifosse, Marc

Publication type:

Article

Recent advances in deep learning for retrosynthesis.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1694

By:

Zhong, Zipeng;
Song, Jie;
Feng, Zunlei;
Liu, Tiantao;
Jia, Lingxiang;
Yao, Shaolun;
Hou, Tingjun;
Song, Mingli

Publication type:

Article

Revolutionizing peptide‐based drug discovery: Advances in the post‐AlphaFold era.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1693

By:

Chang, Liwei;
Mondal, Arup;
Singh, Bhumika;
Martínez‐Noa, Yisel;
Perez, Alberto

Publication type:

Article

The versatility of the Cholesky decomposition in electronic structure theory.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1692

By:

Pedersen, Thomas Bondo;
Lehtola, Susi;
Fdez. Galván, Ignacio;
Lindh, Roland

Publication type:

Article

The kth nearest neighbor method for estimation of entropy changes from molecular ensembles.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1691

By:

Fogolari, Federico;
Borelli, Roberto;
Dovier, Agostino;
Esposito, Gennaro

Publication type:

Article

Computational biophysics meets cryo‐EM revolution in the search for the functional dynamics of biomolecular systems.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1689

By:

Costa, Mauricio G. S.;
Gur, Mert;
Krieger, James M.;
Bahar, Ivet

Publication type:

Article

Ring kinematics‐informed conformation space exploration.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1690

By:

Krivoshchapov, Nikolai V.;
Medvedev, Michael G.

Publication type:

Article

Ab initio electronic structure calculations based on numerical atomic orbitals: Basic fomalisms and recent progresses.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1687

By:

Lin, Peize;
Ren, Xinguo;
Liu, Xiaohui;
He, Lixin

Publication type:

Article

Understanding the prototype catalyst TiO<sub>2</sub> surface with the help of density functional theory calculation.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1686

By:

Wang, Ruimin;
Wang, Binli;
Abdullahi, Abubakar Sadiq;
Fan, Hongjun

Publication type:

Article

Polaritonic response theory for exact and approximate wave functions.

Published in:

WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1684

By:

Castagnola, Matteo;
Riso, Rosario Roberto;
Barlini, Alberto;
Ronca, Enrico;
Koch, Henrik

Publication type:

Article