C hem S hell—a modular software package for QM / MM simulations
Author:
Affiliation:
1. Scientific Computing DepartmentSTFC Daresbury LaboratoryDaresburyWarringtonUK
2. Institute of Theoretical ChemistryUniversity of StuttgartStuttgartGermany
3. Department of ChemistryUniversity College LondonLondonUK
Funder
Engineering and Physical Sciences Research Council
Publisher
Wiley
Subject
Materials Chemistry,Computational Mathematics,Physical and Theoretical Chemistry,Computer Science Applications,Biochemistry
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1163
Reference53 articles.
1. QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis
2. QM/MM Methods for Biological Systems
3. QM/MM Methods for Biomolecular Systems
4. The Growth of Copper Clusters over ZnO: the Competition between Planar and Polyhedral Clusters
5. Quantum chemical insights into the aggregation induced emission phenomena: A QM/MM study for pyrazine derivatives
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