Reducing crystal structure overprediction of ibuprofen with large scale molecular dynamics simulations-Reference-Cited by-同舟云学术

Reducing crystal structure overprediction of ibuprofen with large scale molecular dynamics simulations

Published:2021 Issue:33 Volume:23 Page:5575-5584
ISSN:1466-8033
Container-title:CrystEngComm
language:en
Short-container-title:CrystEngComm

Author:

Francia Nicholas F.¹^ORCID,Price Louise S.²^ORCID,Salvalaglio Matteo¹^ORCID

Affiliation:

1. Thomas Young Centre and Department of Chemical Engineering, University College London, London WC1E 7JE, UK

2. Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK

Abstract

Reduction of a large dataset of computationally predicted structures of ibuprofen by employing molecular dynamics and biased simulations at finite temperature and pressure.

Funder

Eli Lilly and Company

Engineering and Physical Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Condensed Matter Physics,General Materials Science,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CE/D1CE00616A

Reference56 articles.

1. Why don't we find more polymorphs?

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5. Exploring polymorphism of benzene and naphthalene with free energy based enhanced molecular dynamics

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