Adequate prediction for inhibitor affinity of Aβ40 protofibril using the linear interaction energy method

Efficient Approach

The efficient approach to estimate inhibitors targeting Aβ oligomers and fibrils is an important issue in Alzheimer's disease treatment.

Atomistic Prediction of Sorption Free Energies of Cationic Aromatic Amines on Montmorillonite: A Linear Interaction Energy Method

Environmental Science & Technology Letters ◽

10.1021/ez500136g ◽

2014 ◽

Vol 1 (6) ◽

pp. 284-289 ◽

Cited By ~ 17

Author(s):

Milinda Samaraweera ◽

William Jolin ◽

Dharni Vasudevan ◽

Allison A. MacKay ◽

José A. Gascón

Keyword(s):

Interaction Energy ◽

Energy Method ◽

Aromatic Amines ◽

Free Energies ◽

Linear Interaction ◽

ChemInform Abstract: Quantitative Calculations of Antibody-Antigen Binding: Steroid-DB3 Binding Energies by the Linear Interaction Energy Method.

ChemInform ◽

10.1002/chin.200134190 ◽

2010 ◽

Vol 32 (34) ◽

pp. no-no

Author(s):

Jiangang Chen ◽

Renxiao Wang ◽

Michael Taussig ◽

K. N. Houk

Keyword(s):

Interaction Energy ◽

Energy Method ◽

Binding Energies ◽

Antigen Binding ◽

Linear Interaction ◽

Quantitative Calculations

Binding affinity models for Falcipain inhibition based on the Linear Interaction Energy method

10.1016/j.jmgm.2016.06.008 ◽

2016 ◽

Vol 70 ◽

pp. 236-245 ◽

Cited By ~ 3

Author(s):

Vasanthanathan Poongavanam ◽

Jacob Kongsted

Keyword(s):

Interaction Energy ◽

Binding Affinity ◽

Energy Method ◽

Linear Interaction ◽

The linear interaction energy method for the prediction of protein stability changes upon mutation

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.23168 ◽

2011 ◽

Vol 80 (1) ◽

pp. 111-125 ◽

Cited By ~ 23

Author(s):

Lauren Wickstrom ◽

Emilio Gallicchio ◽

Ronald M. Levy

Keyword(s):

Protein Stability ◽

Interaction Energy ◽

Energy Method ◽

Linear Interaction ◽

Application of the linear interaction energy method (LIE) to estimate the binding free energy values of Escherichia coli wild-type and mutant arginine repressor C-terminal domain (ArgRc)–l-arginine and ArgRc–l-citrulline protein–ligand complexes

10.1016/j.jmgm.2003.09.003 ◽

2004 ◽

Vol 22 (4) ◽

pp. 249-262 ◽

Cited By ~ 7

Author(s):

A.M. Asi ◽

N.A. Rahman ◽

A.F. Merican

Keyword(s):

Escherichia Coli ◽

Free Energy ◽

Interaction Energy ◽

Energy Method ◽

Binding Free Energy ◽

Wild Type ◽

Linear Interaction ◽

Terminal Domain ◽

Arginine Repressor

Linear Interaction Energy: Method and Applications in Drug Design

Methods in Molecular Biology - Computational Drug Discovery and Design ◽

10.1007/978-1-61779-465-0_20 ◽

2011 ◽

pp. 305-323 ◽

Cited By ~ 53

Author(s):

Hugo Gutiérrez-de-Terán ◽

Johan Åqvist

Keyword(s):

Drug Design ◽

Interaction Energy ◽

Energy Method ◽

Linear Interaction ◽

Calculation of the Binding Affinity of β-Secretase Inhibitors Using the Linear Interaction Energy Method

Journal of Medicinal Chemistry ◽

10.1021/jm020513b ◽

2003 ◽

Vol 46 (11) ◽

pp. 2074-2082 ◽

Cited By ~ 37

Author(s):

Brett A. Tounge ◽

Charles H. Reynolds

Keyword(s):

Interaction Energy ◽

Binding Affinity ◽

Energy Method ◽

Linear Interaction ◽

A comparative study of binding affinities for 6,7-dimethoxy-4-pyrrolidylquinazolines as phosphodiesterase 10A inhibitors using the linear interaction energy method

10.1016/j.jmgm.2015.06.010 ◽

2015 ◽

Vol 61 ◽

pp. 44-52 ◽

Cited By ~ 3

Author(s):

Erik Rosendahl Kjellgren ◽

Oliver Emil Skytte Glue ◽

Peter Reinholdt ◽

Julie Egeskov Meyer ◽

Jacob Kongsted ◽

...

Keyword(s):

Comparative Study ◽

Interaction Energy ◽

Energy Method ◽

Binding Affinities ◽

Linear Interaction ◽

Phosphodiesterase 10A

Applying linear interaction energy method for binding affinity calculations of podophyllotoxin analogues with tubulin using continuum solvent model and prediction of cytotoxic activity

10.1016/j.jmgm.2009.02.003 ◽

2009 ◽

Vol 27 (8) ◽

pp. 930-943 ◽

Cited By ~ 14

Author(s):

Md. Afroz Alam ◽

Pradeep Kumar Naik

Keyword(s):

Cytotoxic Activity ◽

Interaction Energy ◽

Binding Affinity ◽

Energy Method ◽

Linear Interaction ◽

Continuum Solvent Model ◽

Solvent Model ◽

Binding Affinity Calculations

Charges for Large Scale Binding Free Energy Calculations with the Linear Interaction Energy Method

Journal of Chemical Theory and Computation ◽

10.1021/ct800404f ◽

2009 ◽

Vol 5 (2) ◽

pp. 380-395 ◽

Cited By ~ 10

Author(s):

Göran Wallin ◽

Martin Nervall ◽

Jens Carlsson ◽

Johan Åqvist

Keyword(s):

Free Energy ◽

Interaction Energy ◽

Energy Method ◽

Large Scale ◽

Binding Free Energy ◽

Free Energy Calculations ◽

Linear Interaction ◽

Energy Calculations ◽

Binding Free Energy Calculations