Effective Inclusion of Electronic Polarization Improves the Description of Electrostatic Interactions: The prosECCo75 Biomolecular Force Field
prosECCo75 is an optimized force field effectively incorporating electronic polarization via charge scaling. It aims to enhance the accuracy of nominally nonpolarizable molecular dynamics simulations for interactions in biologically relevant systems involving water, ions, proteins, lipids, and saccharides. Recognizing the inherent limitations of nonpolarizable force fields in precisely modeling electrostatic interactions essential for various biological processes, we mitigate these shortcomings by accounting for electronic polarizability in a physically rigorous mean-field way that does not add to computational costs. With this scaling of (both integer and partial) charges within the CHARMM36 framework, prosECCo75 addresses overbinding artifacts. This improves agreement with experimental ion binding data across a broad spectrum of systems─lipid membranes, proteins (including peptides and amino acids), and saccharides─without compromising their biomolecular structures. prosECCo75 thus emerges as a computationally efficient tool providing enhanced accuracy and broader applicability in simulating the complex interplay of interactions between ions and biomolecules, pivotal for improving our understanding of many biological processes.
Authors
- Víctor Cruces Chamorro (ORCID: https://orcid.org/0000-0002-0394-4459)
- O. H. Samuli Ollila (ORCID: https://orcid.org/0000-0002-8728-1006)
- Denys Biriukov (ORCID: https://orcid.org/0000-0003-1007-2203)
- Jakub Polák (ORCID: https://orcid.org/0000-0001-8906-4016)
- Philip E. Mason (ORCID: https://orcid.org/0000-0002-3263-2825)
- Matti Javanainen (ORCID: https://orcid.org/0000-0003-4858-364X)
- Carmelo Tempra (ORCID: https://orcid.org/0000-0002-2890-6993)
- Pavel Jungwirth (ORCID: https://orcid.org/0000-0002-6892-3288)
- Daniel Ondo (ORCID: https://orcid.org/0000-0002-1259-2416)
- Jan Heyda (ORCID: https://orcid.org/0000-0002-9428-9508)
- Ricky Nencini (ORCID: https://orcid.org/0000-0003-4449-2396)
- Hector Martinez‐Seara (ORCID: https://orcid.org/0000-0001-9716-1713)
- Miguel Fernández (ORCID: https://orcid.org/0000-0002-8301-1340)
Institutions
- Central European Institute of Technology (CZ)
- University of Helsinki (FI)
- Masaryk University (CZ)
- Central European Institute of Technology – Masaryk University (CZ)
- Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry (CZ)
- Tieto (Finland) (FI)
- VTT Technical Research Centre of Finland (FI)
- University of Chemistry and Technology, Prague (CZ)
Publication Details
- Journal
- Journal of Chemical Theory and Computation
- Published
- 2024-08-26
- DOI
- https://doi.org/10.1021/acs.jctc.4c00743
- Citations
- 34
- Primary Topic
- Protein Structure and Dynamics
- Type
- article
- Field-Weighted Citation Impact
- 7.72
Funders
- Univerzita Karlova v Praze
- International Max Planck Research School for Environmental, Cellular and Molecular Microbiology
- Grantová Agentura České Republiky
- Academy of Finland
- Max-Planck-Gesellschaft
- China Scholarship Council
- Emil Aaltosen Säätiö
- H2020 European Research Council