Effective Inclusion of Electronic Polarization Improves the Description of Electrostatic Interactions: The prosECCo75 Biomolecular Force Field-Reference-Cited by-同舟云学术

Effective Inclusion of Electronic Polarization Improves the Description of Electrostatic Interactions: The prosECCo75 Biomolecular Force Field

Published:2024-08-26 Issue:17 Volume:20 Page:7546-7559
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Nencini Ricky¹²³,Tempra Carmelo¹^ORCID,Biriukov Denys¹⁴⁵^ORCID,Riopedre-Fernandez Miguel¹,Cruces Chamorro Victor¹,Polák Jakub⁶,Mason Philip E.¹,Ondo Daniel⁶^ORCID,Heyda Jan⁶^ORCID,Ollila O. H. Samuli²⁷^ORCID,Jungwirth Pavel¹^ORCID,Javanainen Matti¹²^ORCID,Martinez-Seara Hector¹^ORCID

Affiliation:

1. Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Flemingovo nám. 2, CZ-160 00 Prague 6, Czech Republic

2. Institute of Biotechnology, University of Helsinki, Viikinkaari 5, FI-00790 Helsinki, Finland

3. Division of Pharmaceutical Biosciences, Faculty of Pharmacy, University of Helsinki, Viikinkaari 5, FI-00790 Helsinki, Finland

4. CEITEC─Central European Institute of Technology, Masaryk University, Kamenice 753/5, CZ-62500 Brno, Czech Republic

5. National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kamenice 753/5, CZ-62500 Brno, Czech Republic

6. Department of Physical Chemistry, University of Chemistry and Technology, Prague, Technická 5, CZ-166 28 Prague 6, Czech Republic

7. VTT Technical Research Centre of Finland, Tietotie 2, FI-02150 Espoo, Finland

Funder

Emil Aaltosen S??ti?

Grantov? Agentura Cesk? Republiky

Max-Planck-Gesellschaft

Univerzita Karlova v Praze

Research Council of Finland

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00743

Reference102 articles.

1. Biomolecular Simulation: A Computational Microscope for Molecular Biology

2. Systematic design of biomolecular force fields

3. Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?

4. New developments in force fields for biomolecular simulations

5. Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks

Cited by 1 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. Developing and Benchmarking Sulfate and Sulfamate Force Field Parameters via Ab Initio Molecular Dynamics Simulations To Accurately Model Glycosaminoglycan Electrostatic Interactions;Journal of Chemical Information and Modeling;2024-09-09