MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry-Reference-Cited by-同舟云学术

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

Published:2019-04-18 Issue:6 Volume:15 Page:3810-3823
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Olsen Jógvan Magnus Haugaard¹^ORCID,Bolnykh Viacheslav²³⁴^ORCID,Meloni Simone⁵^ORCID,Ippoliti Emiliano⁴^ORCID,Bircher Martin P.⁶^ORCID,Carloni Paolo²⁴⁷^ORCID,Rothlisberger Ursula⁶^ORCID

Affiliation:

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

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

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

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

5. Department of Mechanical and Aerospace Engineering, Sapienza University of Rome, 00184 Rome, Italy

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

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

Funder

Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung

Norges Forskningsr?d

Det Frie Forskningsr?d

Deutsche Forschungsgemeinschaft

H2020 Marie Sklodowska-Curie Actions

H2020 Research Infrastructures

Carlsbergfondet

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00093

Reference69 articles.

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

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

4. Spectroscopy in Complex Environments from QM–MM Simulations

5. Ligand substitutions between ruthenium–cymene compounds can control protein versus DNA targeting and anticancer activity

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