Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study-Reference-Cited by-同舟云学术

Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study

Published:2017-02-03 Issue:3 Volume:13 Page:1439-1453
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Keränen Henrik¹,Pérez-Benito Laura²³,Ciordia Myriam⁴,Delgado Francisca⁴,Steinbrecher Thomas B.⁵,Oehlrich Daniel⁶,van Vlijmen Herman W. T.¹,Trabanco Andrés A.⁴^ORCID,Tresadern Gary³^ORCID

Affiliation:

1. Computational Chemistry, Janssen Research & Development, Janssen Pharmaceutica N. V., Turnhoutseweg 30, B-2340 Beerse, Belgium

2. Laboratori de Medicina Computacional Unitat de Bioestadistica, Facultat de Medicina, Universitat Autonoma de Barcelona, 08193, Bellaterra, Spain

3. Computational Chemistry, Janssen Research and Development, Janssen-Cilag, c/ Jarama 75A, 45007, Toledo, Spain

4. Neuroscience Medicinal Chemistry, Janssen Research and Development, Janssen-Cilag, c/ Jarama 75A, 45007, Toledo, Spain

5. Schrödinger GmbH, Dynamostrasse 13, 68165 Mannheim, Baden-Württemberg, Germany,

6. Neuroscience Medicinal Chemistry, Janssen Research & Development, Janssen Pharmaceutica N. V., Turnhoutseweg 30, B-2340 Beerse, Belgium

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b01141

Reference49 articles.

1. Efficient Drug Lead Discovery and Optimization

2. Free Energy Calculations

3. Dynamics of folded proteins

4. Monte Carlo simulation of differences in free energies of hydration

5. Free Energy Calculations by Computer Simulation

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