Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution-Reference-Cited by-同舟云学术

Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution

Published:2019-02-22 Issue:5 Volume:59 Page:2063-2078
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Ranaghan Kara E.¹^ORCID,Shchepanovska Darya¹^ORCID,Bennie Simon J.¹,Lawan Narin¹^ORCID,Macrae Stephen J.¹,Zurek Jolanta¹,Manby Frederick R.¹^ORCID,Mulholland Adrian J.¹^ORCID

Affiliation:

1. Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, U.K. BS8 1TS

Funder

Engineering and Physical Sciences Research Council

Biotechnology and Biological Sciences Research Council

University of Bristol

Thai Government for Higher Educational Strategic Scholarships

HecBioSim

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.8b00940

Reference124 articles.

1. Multiscale Modeling of Biological Functions: From Enzymes to Molecular Machines (Nobel Lecture)

2. Development of Multiscale Models for Complex Chemical Systems: From H+H2to Biomolecules (Nobel Lecture)

3. Birth and Future of Multiscale Modeling for Macromolecular Systems (Nobel Lecture)

4. Multiscale methods in drug design bridge chemical and biological complexity in the search for cures

5. Ab initio study of methanol and ethanol adsorption on Brønsted sites in zeolite H-MFI

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