Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment-Reference-Cited by-同舟云学术

Open-Source, Python-Based Redevelopment of the ChemShell Multiscale QM/MM Environment

Published:2018-12-04 Issue:2 Volume:15 Page:1317-1328
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Lu You¹,Farrow Matthew R.²^ORCID,Fayon Pierre¹,Logsdail Andrew J.²³^ORCID,Sokol Alexey A.²^ORCID,Catlow C. Richard A.²³⁴,Sherwood Paul¹,Keal Thomas W.¹^ORCID

Affiliation:

1. Scientific Computing Department, STFC Daresbury Laboratory, Keckwick Lane, Daresbury, Warrington WA4 4AD, United Kingdom

2. Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom

3. Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Cardiff CF10 3AT, United Kingdom

4. UK Catalysis Hub, Research Complex at Harwell, STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Oxon OX11 0QX, United Kingdom

Funder

Engineering and Physical Sciences Research Council

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b01036

Reference105 articles.

1. QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

2. C hem S hell—a modular software package for QM / MM simulations

3. QM/MM Methods for Biomolecular Systems