binding free energy calculation Latest Research Papers

E484K mutation in SARS-CoV-2 RBD enhances binding affinity with hACE2 but reduces interactions with neutralizing antibodies and nanobodies: Binding free energy calculation studies

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2021.108035 ◽

2021 ◽

Vol 109 ◽

pp. 108035

Author(s):

Wei Bu Wang ◽

Yu Liang ◽

Yu Qin Jin ◽

Jing Zhang ◽

Ji Guo Su ◽

...

Keyword(s):

Free Energy ◽

Binding Affinity ◽

Neutralizing Antibodies ◽

Binding Free Energy ◽

Free Energy Calculation ◽

Energy Calculation ◽

Binding Free Energy Calculation

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Insights into small molecule inhibitor bindings to PD-L1 with residue-specific binding free energy calculation

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1971558 ◽

2021 ◽

pp. 1-9

Author(s):

Wei Xia ◽

Liping He ◽

Jingxiao Bao ◽

Yifei Qi ◽

John Z.H. Zhang

Keyword(s):

Free Energy ◽

Small Molecule ◽

Binding Free Energy ◽

Specific Binding ◽

Small Molecule Inhibitor ◽

Free Energy Calculation ◽

Energy Calculation ◽

Binding Free Energy Calculation ◽

Molecule Inhibitor

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Binding free energy calculation of human beta defensin 3 with negatively charged lipid bilayer using free energy perturbation method

Biophysical Chemistry ◽

10.1016/j.bpc.2021.106662 ◽

2021 ◽

pp. 106662

Author(s):

Ann Brewer ◽

Liqun Zhang

Keyword(s):

Free Energy ◽

Perturbation Method ◽

Lipid Bilayer ◽

Binding Free Energy ◽

Free Energy Calculation ◽

Free Energy Perturbation ◽

Energy Calculation ◽

Binding Free Energy Calculation ◽

Energy Perturbation

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Investigation on the characteristics and mechanisms of ACE inhibitory peptides by a thorough analysis of all 8000 tripeptides via binding free energy calculation

Food Science & Nutrition ◽

10.1002/fsn3.2253 ◽

2021 ◽

Author(s):

Ruiyao Chen ◽

Yulu Miao ◽

Xuan Hao ◽

Bei Gao ◽

Mingzhe Ma ◽

...

Keyword(s):

Free Energy ◽

Binding Free Energy ◽

Free Energy Calculation ◽

Energy Calculation ◽

Inhibitory Peptides ◽

Binding Free Energy Calculation ◽

Ace Inhibitory Peptides ◽

Ace Inhibitory

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Insights into the mechanism of inhibition of phospholipase A2 by resveratrol: An extensive molecular dynamics simulation and binding free energy calculation

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2020.107649 ◽

2020 ◽

Vol 100 ◽

pp. 107649

Author(s):

Sajedeh Sharifpour ◽

Sara Fakhraee ◽

Reza Behjatmanesh-Ardakani

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Phospholipase A2 ◽

Binding Free Energy ◽

Dynamics Simulation ◽

Free Energy Calculation ◽

Energy Calculation ◽

Binding Free Energy Calculation ◽

Mechanism Of Inhibition

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Identification of potential inhibitors of coronavirus hemagglutinin-esterase using molecular docking, molecular dynamics simulation and binding free energy calculation

Molecular Diversity ◽

10.1007/s11030-020-10135-w ◽

2020 ◽

Author(s):

Chirag N. Patel ◽

Sivakumar Prasanth Kumar ◽

Himanshu A. Pandya ◽

Rakesh M. Rawal

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Binding Free Energy ◽

Dynamics Simulation ◽

Free Energy Calculation ◽

Energy Calculation ◽

Binding Free Energy Calculation ◽

Potential Inhibitors

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Binding Free Energy Calculation Using Quantum Mechanics Aimed for Drug Lead Optimization

Methods in Molecular Biology - Quantum Mechanics in Drug Discovery ◽

10.1007/978-1-0716-0282-9_16 ◽

2020 ◽

pp. 257-268 ◽

Cited By ~ 3

Author(s):

Claudio N. Cavasotto

Keyword(s):

Free Energy ◽

Quantum Mechanics ◽

Binding Free Energy ◽

Lead Optimization ◽

Free Energy Calculation ◽

Energy Calculation ◽

Binding Free Energy Calculation ◽

Drug Lead

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Precise design of highly isoform-selective p21-activated kinase 4 inhibitors: computational insights into the selectivity mechanism through molecular dynamics simulation and binding free energy calculation

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1664330 ◽

2019 ◽

Vol 38 (13) ◽

pp. 3825-3837 ◽

Cited By ~ 1

Author(s):

Yuan Su ◽

Peilu Song ◽

Hanxun Wang ◽

Baichun Hu ◽

Jian Wang ◽

...

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Binding Free Energy ◽

Dynamics Simulation ◽

Free Energy Calculation ◽

Energy Calculation ◽

Binding Free Energy Calculation ◽

P21 Activated Kinase

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A Comparative Linear Interaction Energy and MM/PBSA Study on SIRT1–Ligand Binding Free Energy Calculation

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.9b00609 ◽

2019 ◽

Vol 59 (9) ◽

pp. 4018-4033 ◽

Cited By ~ 5

Author(s):

Eko Aditya Rifai ◽

Marc van Dijk ◽

Nico P. E. Vermeulen ◽

Arry Yanuar ◽

Daan P. Geerke

Keyword(s):

Free Energy ◽

Ligand Binding ◽

Interaction Energy ◽

Binding Free Energy ◽

Free Energy Calculation ◽

Energy Calculation ◽

Linear Interaction ◽

Linear Interaction Energy ◽

Binding Free Energy Calculation

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Faculty Opinions recommendation of End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.736065614.793562721 ◽

2019 ◽

Author(s):

Jeff Wereszczynski

Keyword(s):

Free Energy ◽

Drug Design ◽

Binding Free Energy ◽

Free Energy Calculation ◽

Energy Calculation ◽

End Point ◽

Binding Free Energy Calculation

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binding free energy calculation
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

E484K mutation in SARS-CoV-2 RBD enhances binding affinity with hACE2 but reduces interactions with neutralizing antibodies and nanobodies: Binding free energy calculation studies

Insights into small molecule inhibitor bindings to PD-L1 with residue-specific binding free energy calculation

Binding free energy calculation of human beta defensin 3 with negatively charged lipid bilayer using free energy perturbation method

Investigation on the characteristics and mechanisms of ACE inhibitory peptides by a thorough analysis of all 8000 tripeptides via binding free energy calculation

Insights into the mechanism of inhibition of phospholipase A2 by resveratrol: An extensive molecular dynamics simulation and binding free energy calculation

Identification of potential inhibitors of coronavirus hemagglutinin-esterase using molecular docking, molecular dynamics simulation and binding free energy calculation

Binding Free Energy Calculation Using Quantum Mechanics Aimed for Drug Lead Optimization

Precise design of highly isoform-selective p21-activated kinase 4 inhibitors: computational insights into the selectivity mechanism through molecular dynamics simulation and binding free energy calculation

A Comparative Linear Interaction Energy and MM/PBSA Study on SIRT1–Ligand Binding Free Energy Calculation

Faculty Opinions recommendation of End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design.

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binding free energy calculationRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

E484K mutation in SARS-CoV-2 RBD enhances binding affinity with hACE2 but reduces interactions with neutralizing antibodies and nanobodies: Binding free energy calculation studies

Insights into small molecule inhibitor bindings to PD-L1 with residue-specific binding free energy calculation

Binding free energy calculation of human beta defensin 3 with negatively charged lipid bilayer using free energy perturbation method

Investigation on the characteristics and mechanisms of ACE inhibitory peptides by a thorough analysis of all 8000 tripeptides via binding free energy calculation

Insights into the mechanism of inhibition of phospholipase A2 by resveratrol: An extensive molecular dynamics simulation and binding free energy calculation

Identification of potential inhibitors of coronavirus hemagglutinin-esterase using molecular docking, molecular dynamics simulation and binding free energy calculation

Binding Free Energy Calculation Using Quantum Mechanics Aimed for Drug Lead Optimization

Precise design of highly isoform-selective p21-activated kinase 4 inhibitors: computational insights into the selectivity mechanism through molecular dynamics simulation and binding free energy calculation

A Comparative Linear Interaction Energy and MM/PBSA Study on SIRT1–Ligand Binding Free Energy Calculation

Faculty Opinions recommendation of End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design.

binding free energy calculation
Recently Published Documents