Biomolecular QM/MM Simulations: What Are Some of the “Burning Issues”?

QM/MM simulations have become an indispensable tool in many chemical and biochemical investigations. Considering the tremendous degree of success, including recognition by a 2013 Nobel Prize in Chemistry, are there still “burning challenges” in QM/MM methods, especially for biomolecular systems? In...

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Published inThe journal of physical chemistry. B Vol. 125; no. 3; pp. 689 - 702
Main Authors Cui, Qiang, Pal, Tanmoy, Xie, Luke
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 28.01.2021
Subjects
biochemical compounds
Nobel Prize
physical chemistry
Quantum Theory
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Summary:QM/MM simulations have become an indispensable tool in many chemical and biochemical investigations. Considering the tremendous degree of success, including recognition by a 2013 Nobel Prize in Chemistry, are there still “burning challenges” in QM/MM methods, especially for biomolecular systems? In this short Perspective, we discuss several issues that we believe greatly impact the robustness and quantitative applicability of QM/MM simulations to many, if not all, biomolecules. We highlight these issues with observations and relevant advances from recent studies in our group and others in the field. Despite such limited scope, we hope the discussions are of general interest and will stimulate additional developments that help push the field forward in meaningful directions.
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ISSN:1520-6106
1520-5207
1520-5207
DOI:10.1021/acs.jpcb.0c09898