Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC-Reference-Cited by-同舟云学术

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

Published:2019-09-09 Issue:10 Volume:15 Page:5601-5613
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Bolnykh Viacheslav¹²³^ORCID,Olsen Jógvan Magnus Haugaard⁴^ORCID,Meloni Simone⁵^ORCID,Bircher Martin P.⁶^ORCID,Ippoliti Emiliano³^ORCID,Carloni Paolo¹³⁷^ORCID,Rothlisberger Ursula⁶^ORCID

Affiliation:

1. Department of Physics, RWTH Aachen University, 52056 Aachen, Germany

2. CaSToRC, The Cyprus Institute, 2121 Aglantzia, Nicosia, Cyprus

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

4. Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT The Arctic University of Norway, N-9037 Tromsø, Norway

5. Dipartimento di Scienze Chimiche e Farmaceutiche (DipSCF), Università degli Studi di Ferrara (Unife), Via Luigi Borsari 46, I-44121 Ferrara, Italy

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

7. Institute for Neuroscience and Medicine (INM-11), Forschungszentrum Jülich, 52425 Jülich, Germany

Funder

Norges Forskningsr?d

Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung

Det Frie Forskningsr?d

Deutsche Forschungsgemeinschaft

H2020 Marie Sklodowska-Curie Actions

Carlsbergfondet

H2020 Research Infrastructures

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00424

Reference28 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. MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

5. Hutter, J.; Alavi, A.; Deutsch, T.; Bernasconi, M.; Goedecker, S.; Marx, D.; Tuckerman, M.; Parrinello, M. CPMD Copyright IBM Corp 1990–2019, MPI für Festkörperforschung, Stuttgart, 1997–2012. http://www.cpmd.org/.

Cited by 37 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. MiMiC: A high-performance framework for multiscale molecular dynamics simulations;The Journal of Chemical Physics;2024-07-11

2. Multiscale biomolecular simulations in the exascale era;Current Opinion in Structural Biology;2024-06

3. How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided enhanced sampling algorithms;Current Opinion in Structural Biology;2024-06

4. Kinetic View of Enzyme Catalysis from Enhanced Sampling QM/MM Simulations;Journal of Chemical Information and Modeling;2024-04-12

5. Transport mechanism of DgoT, a bacterial homolog of SLC17 organic anion transporters;2024-02-08