Computer Simulations of Structure-Activity Relationships for hERG Channel Blockers
Lars Boukharta , Henrik Keränen , Anna Stary-Weinzinger , Göran Wallin
Biochemistry 50 ( 27) 6146 -6156
31
2011
X‐Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists.
Willem Jespers , Grégory Verdon , Jhonny Azuaje , Maria Majellaro
Angewandte Chemie 59 ( 38) 16536 -16543
6
2020
Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study
Henrik Keränen , Laura Pérez-Benito , Myriam Ciordia , Francisca Delgado
Journal of Chemical Theory and Computation 13 ( 3) 1439 -1453
35
2017
Structural and Energetic Effects of A2A Adenosine Receptor Mutations on Agonist and Antagonist Binding
Henrik Keränen , Hugo Gutiérrez-de-Terán , Johan Åqvist
PLoS ONE 9 ( 10) e108492
35
2014
Novel Cruzain Inhibitors for the Treatment of Chagas’ Disease
Kathleen E Rogers , Henrik Keränen , Jacob D. Durrant , Joseline Ratnam
Chemical Biology & Drug Design 80 ( 3) 398 -405
21
2012
Free energy calculations of A2A adenosine receptor mutation effects on agonist binding
Henrik Keränen , Johan Åqvist , Hugo Gutiérrez-de-Terán
Chemical Communications 51 ( 17) 3522 -3525
20
2015
Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation.
Laura Pérez-Benito , Henrik Keränen , Herman van Vlijmen , Gary Tresadern
Scientific Reports 8 ( 1) 4883 -4883
20
2018
Computational Identification of Uncharacterized Cruzain Binding Sites
Jacob D. Durrant , Henrik Keränen , Benjamin A. Wilson , J. Andrew McCammon
PLoS Neglected Tropical Diseases 4 ( 5) e676
28
2010
Computer-aided design of GPCR ligands
Hugo Gutiérrez-de-Terán , Henrik Keränen , Jhonny Azuaje , David Rodríguez
G Protein-Coupled Receptor Screening Assays: Methods and Protocols 271 -291
14
2015
Advances in Ligand Binding Predictions using Molecular Dynamics Simulations
Henrik Keränen
Uppsala universitet
2014
Structural and Energetic Effects of A2A Adenosine Receptor Mutations on Agonist and Antagonist
H Keränen , H Gutiérrez-de-Terán , J Åqvist
2014
PLoS Neglected Trop
JD Durrant , H Keränen , BA Wilson , JA McCammon
Dis 4 e676 -e676
4
2010
High-resolution structure of a BRICHOS domain and its implications for anti-amyloid chaperone activity on lung surfactant protein C
G. Askarieh , M. Landreh , P. Westermark , K. Nordling
Proceedings of the National Academy of Sciences of the United States of America 109 ( 7) 2325 -2329
80
2012
Advances in GPCR Modeling Evaluated by the GPCR Dock 2013 Assessment: Meeting New Challenges
Irina Kufareva , Vsevolod Katritch , Raymond C Stevens , Ruben Abagyan
Structure 22 ( 8) 1120 -1139
128
2014