Superimposing the 27 crystal protein/inhibitor complexes of β-secretase to calculate the binding affinities by the linear interaction energy method

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

Journal of Molecular Graphics and Modelling ◽

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

Calculation of binding affinities of HIV-1 RT and β-secretase inhibitors using the linear interaction energy method with explicit and continuum solvation approaches

Journal of Molecular Modeling ◽

10.1007/s00894-007-0229-0 ◽

2007 ◽

Vol 13 (10) ◽

pp. 1081-1097 ◽

Cited By ~ 5

Author(s):

Niall J. English

Keyword(s):

Interaction Energy ◽

Energy Method ◽

Binding Affinities ◽

Continuum Solvation ◽

Linear Interaction ◽

Hiv 1

Calculate protein–ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3

Journal of Computer-Aided Molecular Design ◽

10.1007/s10822-018-0162-6 ◽

2018 ◽

Vol 33 (1) ◽

pp. 105-117 ◽

Cited By ~ 12

Author(s):

Xibing He ◽

Viet H. Man ◽

Beihong Ji ◽

Xiang-Qun Xie ◽

Junmei Wang

Keyword(s):

Ligand Binding ◽

Interaction Energy ◽

Energy Method ◽

Cathepsin S ◽

Grand Challenge ◽

Binding Affinities ◽

Linear Interaction ◽

Binding Affinities for a Series of Selective Inhibitors of Gelatinase-A Using Molecular Dynamics with a Linear Interaction Energy Approach

The Journal of Physical Chemistry B ◽

10.1021/jp0044476 ◽

2001 ◽

Vol 105 (22) ◽

pp. 5304-5315 ◽

Cited By ~ 22

Author(s):

T. J. Hou ◽

W. Zhang ◽

X. J. Xu

Keyword(s):

Molecular Dynamics ◽

Interaction Energy ◽

Energy Approach ◽

Gelatinase A ◽

Binding Affinities ◽

Selective Inhibitors ◽

Linear Interaction ◽

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

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 ◽

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.