Open AccessBiomolecular QM/MM Simulations: What Are Some of the “Burning Issues”?
Author(s) -
Qiang Cui,
Tanmoy Pal,
Luke Xie
Publication year - 2021
Publication title -
the journal of physical chemistry. b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.864
H-Index - 392
eISSN - 1520-6106
pISSN - 1520-5207
DOI - 10.1021/acs.jpcb.0c09898
Subject(s) - scope (computer science) , robustness (evolution) , computer science , data science , management science , field (mathematics) , qm/mm , nanotechnology , perspective (graphical) , chemistry , engineering , artificial intelligence , molecular dynamics , materials science , computational chemistry , mathematics , biochemistry , pure mathematics , gene , programming language
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.