Investigating Drug–Target Association and Dissociation Mechanisms Using Metadynamics-Based Algorithms-Reference-Cited by-同舟云学术

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Investigating Drug–Target Association and Dissociation Mechanisms Using Metadynamics-Based Algorithms

Published:2014-12-12 Issue:2 Volume:48 Page:277-285
ISSN:0001-4842
Container-title:Accounts of Chemical Research
language:en
Short-container-title:Acc. Chem. Res.

Author:

Cavalli Andrea¹²,Spitaleri Andrea²,Saladino Giorgio³,Gervasio Francesco L.³

Affiliation:

1. Department of Pharmacy and Biotechnology, University of Bologna, via Belmeloro 6, 40126 Bologna, Italy

2. CompuNet, Istituto Italiano di Tecnologia, via Morego 30, 16163 Genova, Italy

3. Department of Chemistry and Institute of Structural and Molecular Biology, University College London, WC1E 6BT London, United Kingdom

Funder

Ministero dell'Istruzione, dell'Università e della Ricerca

University College London

Publisher

American Chemical Society (ACS)

Subject

General Medicine,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ar500356n

Reference63 articles.

1. Critical review of the role of HTS in drug discovery

2. Induced fit, conformational selection and independent dynamic segments: an extended view of binding events

3. Theory of biomolecular recognition

4. Anton, a special-purpose machine for molecular dynamics simulation

5. ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale

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