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

Niall J. English

doi:10.1007/s00894-007-0229-0

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 ◽

Linear Interaction Energy ◽

Hiv 1

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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 ◽

Linear Interaction Energy ◽

Phosphodiesterase 10A

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Combining Docking, Molecular Dynamics and the Linear Interaction Energy Method to Predict Binding Modes and Affinities for Non-nucleoside Inhibitors to HIV-1 Reverse Transcriptase

Journal of Medicinal Chemistry ◽

10.1021/jm7012198 ◽

2008 ◽

Vol 51 (9) ◽

pp. 2648-2656 ◽

Cited By ~ 59

Author(s):

Jens Carlsson ◽

Lars Boukharta ◽

Johan Åqvist

Keyword(s):

Molecular Dynamics ◽

Reverse Transcriptase ◽

Interaction Energy ◽

Energy Method ◽

Binding Modes ◽

Linear Interaction ◽

Linear Interaction Energy ◽

Nucleoside Inhibitors ◽

Hiv 1

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Linear interaction energy approximation for binding affinities of nevirapine and HEPT analogues with HIV-1 reverse transcriptase

Molecular Simulation ◽

10.1080/08927020902929828 ◽

2009 ◽

Vol 35 (15) ◽

pp. 1224-1241 ◽

Cited By ~ 4

Author(s):

Antonios Tavlarakis ◽

Ruhong Zhou

Keyword(s):

Reverse Transcriptase ◽

Interaction Energy ◽

Binding Affinities ◽

Linear Interaction ◽

Linear Interaction Energy ◽

Energy Approximation ◽

Hiv 1

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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 ◽

Linear Interaction Energy

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

Bioorganic & Medicinal Chemistry Letters ◽

10.1016/j.bmcl.2010.09.050 ◽

2010 ◽

Vol 20 (22) ◽

pp. 6533-6537 ◽

Cited By ~ 7

Author(s):

Shu Liu ◽

Li-Hua Zhou ◽

Hua-Qiao Wang ◽

Zhi-Bin Yao

Keyword(s):

Interaction Energy ◽

Energy Method ◽

Crystal Protein ◽

Binding Affinities ◽

Protein Inhibitor ◽

Linear Interaction ◽

Linear Interaction Energy

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Continuum Solvation Models in the Linear Interaction Energy Method

The Journal of Physical Chemistry B ◽

10.1021/jp056929t ◽

2006 ◽

Vol 110 (24) ◽

pp. 12034-12041 ◽

Cited By ~ 35

Author(s):

Jens Carlsson ◽

Martin Andér ◽

Martin Nervall ◽

Johan Åqvist

Keyword(s):

Interaction Energy ◽

Energy Method ◽

Continuum Solvation ◽

Linear Interaction ◽

Linear Interaction Energy ◽

Solvation Models

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Linear interaction energy models for β-secretase (BACE) inhibitors: Role of van der Waals, electrostatic, and continuum-solvation terms

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2005.10.002 ◽

2006 ◽

Vol 24 (6) ◽

pp. 475-484 ◽

Cited By ~ 19

Author(s):

Brett A. Tounge ◽

Ramkumar Rajamani ◽

Ellen W. Baxter ◽

Allen B. Reitz ◽

Charles H. Reynolds

Keyword(s):

Interaction Energy ◽

Van Der Waals ◽

Continuum Solvation ◽

Linear Interaction ◽

Linear Interaction Energy ◽

Energy Models

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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 ◽

Linear Interaction Energy

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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 ◽

Linear Interaction Energy

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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 ◽

Linear Interaction Energy ◽

Quantitative Calculations

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