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Recent advances in QM/MM free energy calculations using reference potentials
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Structure and Molecular Biology.
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Structure and Molecular Biology.
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Structure and Molecular Biology.
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Structure and Molecular Biology.
2015 (English)In: Biochimica et Biophysica Acta - General Subjects, ISSN 0304-4165, E-ISSN 1872-8006, Vol. 1850, no 5, 954-965 p.Article, review/survey (Refereed) Published
Abstract [en]

Background: Recent years have seen enormous progress in the development of methods for modeling (bio)molecular systems. This has allowed for the simulation of ever larger and more complex systems. However, as such complexity increases, the requirements needed for these models to be accurate and physically meaningful become more and more difficult to fulfill. The use of simplified models to describe complex biological systems has long been shown to be an effective way to overcome some of the limitations associated with this computational cost in a rational way. Scope of review: Hybrid QM/MM approaches have rapidly become one of the most popular computational tools for studying chemical reactivity in biomolecular systems. However, the high cost involved in performing high-level QM calculations has limited the applicability of these approaches when calculating free energies of chemical processes. In this review, we present some of the advances in using reference potentials and mean field approximations to accelerate high-level QM/MM calculations. We present illustrative applications of these approaches and discuss challenges and future perspectives for the field. Major conclusions: The use of physically-based simplifications has shown to effectively reduce the cost of high-level QM/MM calculations. In particular, lower-level reference potentials enable one to reduce the cost of expensive free energy calculations, thus expanding the scope of problems that can be addressed. General significance: As was already demonstrated 40 years ago, the usage of simplified models still allows one to obtain cutting edge results with substantially reduced computational cost. This article is part of a Special Issue entitled Recent developments of molecular dynamics.

Place, publisher, year, edition, pages
2015. Vol. 1850, no 5, 954-965 p.
Keyword [en]
Multiscale modeling, QM/MM free energy calculation, Averaging potential, Reference potential, Mean field approximation
National Category
Biophysics Biochemistry and Molecular Biology
Identifiers
URN: urn:nbn:se:uu:diva-251670DOI: 10.1016/j.bbagen.2014.07.008ISI: 000350706700011OAI: oai:DiVA.org:uu-251670DiVA: diva2:807780
Available from: 2015-04-24 Created: 2015-04-23 Last updated: 2017-12-04Bibliographically approved

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Duarte, FernandaAmrein, Beat A.Blaha-Nelson, DavidKamerlin, Shina Caroline Lynn

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