Works matching IS 17590876 AND DT 2023 AND VI 13 AND IP 2

Results: 9

Recent advances in computational studies on voltage‐gated sodium channels: Drug design and mechanism studies.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 2, p. 1, doi. 10.1002/wcms.1641

By:

Wang, Gaoang;
Xu, Lei;
Chen, Haiyi;
Liu, Yifei;
Pan, Peichen;
Hou, Tingjun

Publication type:

Article

Small molecule superposition: A comprehensive overview on pose scoring of the latest methods.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 2, p. 1, doi. 10.1002/wcms.1640

By:

Hönig, Sophia M. N.;
Lemmen, Christian;
Rarey, Matthias

Publication type:

Article

Chemical transformations and transport phenomena at interfaces.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 2, p. 1, doi. 10.1002/wcms.1639

By:

Hao, Hongxia;
Ruiz Pestana, Luis;
Qian, Jin;
Liu, Meili;
Xu, Qiang;
Head‐Gordon, Teresa

Publication type:

Article

Issue Information.

Published in:: WIREs: Computational Molecular Science, 2023, v. 13, n. 2, p. 1, doi. 10.1002/wcms.1625
Publication type:: Article

Mechanistic aspects of thiol additions to Michael acceptors: Insights from computations.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 2, p. 1, doi. 10.1002/wcms.1636

By:

Roseli, Ras Baizureen;
Keto, Angus B.;
Krenske, Elizabeth H.

Publication type:

Article

Synthesis of two‐dimensional materials: How computational studies can help?

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 2, p. 1, doi. 10.1002/wcms.1635

By:

Guo, Yanqing;
Hu, Yishan;
Yuan, Qinghong

Publication type:

Article

Density functionals based on the mathematical structure of the strong‐interaction limit of DFT.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 2, p. 1, doi. 10.1002/wcms.1634

By:

Vuckovic, Stefan;
Gerolin, Augusto;
Daas, Kimberly J.;
Bahmann, Hilke;
Friesecke, Gero;
Gori‐Giorgi, Paola

Publication type:

Article

Delocalization error: The greatest outstanding challenge in density‐functional theory.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 2, p. 1, doi. 10.1002/wcms.1631

By:

Bryenton, Kyle R.;
Adeleke, Adebayo A.;
Dale, Stephen G.;
Johnson, Erin R.

Publication type:

Article

Efficient and enhanced sampling of drug‐like chemical space for virtual screening and molecular design using modern machine learning methods.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 2, p. 1, doi. 10.1002/wcms.1637

By:

Goel, Manan;
Aggarwal, Rishal;
Sridharan, Bhuvanesh;
Pal, Pradeep Kumar;
Priyakumar, U. Deva

Publication type:

Article