MM-GBSA and MM-PBSA performance in activity evaluation of AMPA receptor positive allosteric modulators

J Biomol Struct Dyn. 2018 Aug;36(10):2508-2516. doi: 10.1080/07391102.2017.1360208. Epub 2017 Aug 10.

Authors

Dmitry S Karlov^{1

2}, Mstislav I Lavrov^{1

2}, Vladimir A Palyulin^{1

2}, Nikolay S Zefirov^{1

2}

Affiliations

¹ a Department of Chemistry , Lomonosov Moscow State University , 1 Build. 3, Leninskie Gory, Moscow , 119991 Russian Federation.
² b Institute of Physiologically Active Compounds , Russian Academy of Sciences , 1 Severny proezd, Chernogolovka, Moscow Region 142432 , Russian Federation.

PMID: 28749200
DOI: 10.1080/07391102.2017.1360208

No abstract available

Publication types

Letter
Research Support, Non-U.S. Gov't

MeSH terms

Allosteric Regulation
Animals
Ligands
Linear Models
Molecular Dynamics Simulation*
Protein Conformation
Rats
Receptors, AMPA / chemistry*
Thermodynamics

Substances

Ligands
Receptors, AMPA