Works matching IS 17590876 AND DT 2023 AND VI 13 AND IP 3

Results: 9

Recent advances in quantum fragmentation approaches to complex molecular and condensed‐phase systems.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 3, p. 1, doi. 10.1002/wcms.1650

By:

Liu, Jinfeng;
He, Xiao

Publication type:

Article

Brownian dynamics simulations of biomolecular diffusional association processes.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 3, p. 1, doi. 10.1002/wcms.1649

By:

Muñiz‐Chicharro, Abraham;
Votapka, Lane W.;
Amaro, Rommie E.;
Wade, Rebecca C.

Publication type:

Article

The subsystem quantum chemistry program Serenity.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 3, p. 1, doi. 10.1002/wcms.1647

By:

Niemeyer, Niklas;
Eschenbach, Patrick;
Bensberg, Moritz;
Tölle, Johannes;
Hellmann, Lars;
Lampe, Lukas;
Massolle, Anja;
Rikus, Anton;
Schnieders, David;
Unsleber, Jan P.;
Neugebauer, Johannes

Publication type:

Article

Computational protein design with data‐driven approaches: Recent developments and perspectives.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 3, p. 1, doi. 10.1002/wcms.1646

By:

Liu, Haiyan;
Chen, Quan

Publication type:

Article

Atomistic neural network representations for chemical dynamics simulations of molecular, condensed phase, and interfacial systems: Efficiency, representability, and generalization.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 3, p. 1, doi. 10.1002/wcms.1645

By:

Zhang, Yaolong;
Lin, Qidong;
Jiang, Bin

Publication type:

Article

Growing Spicy ONIOMs: Extending and generalizing concepts of ONIOM and many body expansions.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 3, p. 1, doi. 10.1002/wcms.1644

By:

Seeber, Phillip;
Seidenath, Sebastian;
Steinmetzer, Johannes;
Gräfe, Stefanie

Publication type:

Article

Establishing the catalytic and regulatory mechanism of RNA‐based machineries.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 3, p. 1, doi. 10.1002/wcms.1643

By:

Borišek, Jure;
Aupič, Jana;
Magistrato, Alessandra

Publication type:

Article

Integrating model simulation tools and cryo‐electron microscopy.

Published in:

WIREs: Computational Molecular Science, 2023, v. 13, n. 3, p. 1, doi. 10.1002/wcms.1642

By:

Beton, Joseph George;
Cragnolini, Tristan;
Kaleel, Manaz;
Mulvaney, Thomas;
Sweeney, Aaron;
Topf, Maya

Publication type:

Article

Issue Information.

Published in:: WIREs: Computational Molecular Science, 2023, v. 13, n. 3, p. 1, doi. 10.1002/wcms.1626
Publication type:: Article