Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory-Reference-Cited by-同舟云学术

Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory

Published:2019-10-22 Issue:11 Volume:59 Page:4778-4792
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Marchese Robinson Richard L.¹^ORCID,Geatches Dawn²,Morris Chris²,Mackenzie Rebecca²,Maloney Andrew G. P.³^ORCID,Roberts Kevin J.¹^ORCID,Moldovan Alexandru¹,Chow Ernest⁴,Pencheva Klimentina⁴,Vatvani Dinesh Ramesh Mirpuri³

Affiliation:

1. Centre for Digital Design of Drug Products, School of Chemical and Process Engineering, University of Leeds, Leeds LS2 9JT, United Kingdom

2. Science and Technology Facilities Council, Daresbury Laboratory, Sci-Tech Daresbury, Warrington WA4 4AD, United Kingdom

3. Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom

4. Pfizer Worldwide R&D, Ramsgate Road, Sandwich CT13 9NJ, United Kingdom

Funder

Engineering and Physical Sciences Research Council

Pfizer UK

Advanced Manufacturing Supply Chain Initiative

Publisher

American Chemical Society (ACS)

Subject