HTMD: High-Throughput Molecular Dynamics for Molecular Discovery-Reference-Cited by-同舟云学术

HTMD: High-Throughput Molecular Dynamics for Molecular Discovery

Published:2016-03-16 Issue:4 Volume:12 Page:1845-1852
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Doerr S.¹,Harvey M. J.²,Noé Frank³,De Fabritiis G.⁴

Affiliation:

1. Computational Biophysics Laboratory (GRIB-IMIM), Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), C/Doctor Aiguader 88, 08003 Barcelona, Spain

2. Acellera, Barcelona Biomedical Research Park (PRBB), C/Doctor Aiguader 88, 08003 Barcelona, Spain

3. Department of Mathematics, Computer Science and Bioinformatics, Free University of Berlin, Berlin, Germany

4. Institució Catalana de Recerca i Estudis Avançats (ICREA), Passeig Lluis Companys 23, Barcelona 08010, Spain

Funder

Ministerio de Economía y Competitividad

Acellera Ltd

European Regional Development Fund

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00049

Reference53 articles.

1. Structural basis for modulation of a G-protein-coupled receptor by allosteric drugs

2. The Dynamic Process of β2-Adrenergic Receptor Activation

3. Discovery of Novel-Scaffold Monoamine Transporter Ligands via in Silico Screening with the S1 Pocket of the Serotonin Transporter

4. Activation pathway of Src kinase reveals intermediate states as targets for drug design

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