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

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

Journal of Molecular Graphics and Modelling ◽

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 ◽

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

Journal of Molecular Graphics and Modelling ◽

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

Binding affinity prediction with different force fields: Examination of the linear interaction energy method

Journal of Computational Chemistry ◽

10.1002/jcc.20047 ◽

2004 ◽

Vol 25 (10) ◽

pp. 1242-1254 ◽

Cited By ~ 85

Author(s):

Martin Almlöf ◽

BjØrn O. Brandsdal ◽

Johan Åqvist

Keyword(s):

Interaction Energy ◽

Binding Affinity ◽

Energy Method ◽

Force Fields ◽

Linear Interaction ◽

Binding Affinity Prediction ◽

Affinity Prediction

Prediction of Ligand Binding Affinity and Orientation of Xenoestrogens to the Estrogen Receptor by Molecular Dynamics Simulations and the Linear Interaction Energy Method

Journal of Medicinal Chemistry ◽

10.1021/jm0309607 ◽

2004 ◽

Vol 47 (4) ◽

pp. 1018-1030 ◽

Cited By ~ 61

Author(s):

Marola M. H. van Lipzig ◽

Antonius M. ter Laak ◽

Aldo Jongejan ◽

Nico P. E. Vermeulen ◽

Mirjam Wamelink ◽

...

Keyword(s):

Molecular Dynamics ◽

Estrogen Receptor ◽

Ligand Binding ◽

Molecular Dynamics Simulations ◽

Interaction Energy ◽

Binding Affinity ◽

Energy Method ◽

Linear Interaction ◽

Dynamics Simulations

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

Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.7b00222 ◽

2017 ◽

Vol 57 (9) ◽

pp. 2294-2308 ◽

Cited By ~ 8

Author(s):

Marc van Dijk ◽

Antonius M. ter Laak ◽

Jörg D. Wichard ◽

Luigi Capoferri ◽

Nico P. E. Vermeulen ◽

...

Keyword(s):

Cytochrome P450 ◽

Interaction Energy ◽

Binding Affinity ◽

Aromatase Inhibitors ◽

Linear Interaction ◽

Binding Affinity Prediction ◽

Affinity Prediction ◽

P450 Aromatase ◽

Cytochrome P450 Aromatase

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

Journal of Molecular Graphics and Modelling ◽

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

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

RSC Advances ◽

10.1039/c9ra01177c ◽

2019 ◽

Vol 9 (22) ◽

pp. 12455-12461 ◽

Cited By ~ 3

Author(s):

Son Tung Ngo ◽

Binh Khanh Mai ◽

Philippe Derreumaux ◽

Van V. Vu

Keyword(s):

Alzheimer’S Disease ◽

Alzheimer's Disease ◽

Interaction Energy ◽

Energy Method ◽

Disease Treatment ◽

Aβ Oligomers ◽

Linear Interaction ◽

Efficient Approach

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