Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC-Reference-Cited by-同舟云学术

Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC

Published:2021-12-14 Issue:1 Volume:18 Page:13-24
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Kirsch Till¹^ORCID,Olsen Jógvan Magnus Haugaard²^ORCID,Bolnykh Viacheslav³^ORCID,Meloni Simone⁴^ORCID,Ippoliti Emiliano³^ORCID,Rothlisberger Ursula⁵^ORCID,Cascella Michele⁶^ORCID,Gauss Jürgen¹^ORCID

Affiliation:

1. Department Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, D-55128 Mainz, Germany

2. DTU Chemistry, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark

3. Institute for Advanced Simulation (IAS-5) and Institute of Neuroscience and Medicine (INM-9), Forschungszentrum Jülich, 52425 Jülich, Germany

4. Dipartimento di Scienze Chimiche, Farmaceutiche ed Agrarie, Universita degli Studi di Ferrara, 44121 Ferrara, Italy

5. Laboratory of Computational Chemistry and Biochemistry, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

6. Department of Chemistry and Hylleraas Centre for Quantum Molecular Sciences, University of Oslo, P.O. Box 1033 Blindern, 0315 Oslo, Norway

Funder

Norges Forskningsr??d

Deutsche Forschungsgemeinschaft

Villum Fonden

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00878

Reference84 articles.

1. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

2. QM/MM Methods for Biomolecular Systems

3. Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

4. Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent

Cited by 5 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. PyDFT-QMMM: A modular, extensible software framework for DFT-based QM/MM molecular dynamics;The Journal of Chemical Physics;2024-07-15

2. MiMiC: A high-performance framework for multiscale molecular dynamics simulations;The Journal of Chemical Physics;2024-07-11

3. MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations;Journal of Chemical Information and Modeling;2023-02-22

4. UniversalQM/MMapproaches for general nanoscale applications;WIREs Computational Molecular Science;2023-02

5. Accelerating Ab Initio Quantum Mechanical and Molecular Mechanical (QM/MM) Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semiempirical QM/MM Hamiltonian;The Journal of Physical Chemistry B;2022-06-02