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Accurate Binding Configuration Prediction of a G‑Protein-Coupled Receptor to Its Antagonist Using Multicanonical Molecular Dynamics-Based Dynamic Docking
Accurate Binding Configuration Prediction of a G‑Protein-Coupled Receptor to Its Antagonist Using Multicanonical Molecular Dynamics-Based Dynamic Docking
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Accurate Binding Configuration Prediction of a G‑Protein-Coupled Receptor to Its Antagonist Using Multicanonical Molecular Dynamics-Based Dynamic Docking

Bekker, Gert-Jan ; Araki, Mitsugu ; Oshima, Kanji ; Okuno, Yasushi ; Kamiya, Narutoshi

Journal of chemical information and modeling, 2021-10, Vol.61 (10), p.5161-5171 [Periódico revisado por pares]

Washington: American Chemical Society

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2
Binding Mechanism between Platelet Glycoprotein and Cyclic Peptide Elucidated by McMD-Based Dynamic Docking
Binding Mechanism between Platelet Glycoprotein and Cyclic Peptide Elucidated by McMD-Based Dynamic Docking
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Binding Mechanism between Platelet Glycoprotein and Cyclic Peptide Elucidated by McMD-Based Dynamic Docking

Bekker, Gert-Jan ; Oshima, Kanji ; Araki, Mitsugu ; Okuno, Yasushi ; Kamiya, Narutoshi

Journal of chemical information and modeling, 2024-05, Vol.64 (10), p.4158-4167 [Periódico revisado por pares]

United States: American Chemical Society

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3
Integrated Project Views: Decision Support Platform for Drug Discovery Project Teams
Integrated Project Views: Decision Support Platform for Drug Discovery Project Teams
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Integrated Project Views: Decision Support Platform for Drug Discovery Project Teams

Baede, Eric J ; den Bekker, Ernest ; Boiten, Jan-Willem ; Cronin, Deborah ; van Gammeren, Rob ; de Vlieg, Jacob

Journal of chemical information and modeling, 2012-06, Vol.52 (6), p.1438-1449 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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4
Conformational changes in 2-trans-enoyl-ACP (CoA) reductase (InhA) from M. tuberculosis induced by an inorganic complex: a molecular dynamics simulation study
Conformational changes in 2-trans-enoyl-ACP (CoA) reductase (InhA) from M. tuberculosis induced by an inorganic complex: a molecular dynamics simulation study
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Conformational changes in 2-trans-enoyl-ACP (CoA) reductase (InhA) from M. tuberculosis induced by an inorganic complex: a molecular dynamics simulation study

da Costa, André L. P. ; Pauli, Ivani ; Dorn, Márcio ; Schroeder, Evelyn K. ; Zhan, Chang-Guo ; Norberto de Souza, Osmar

Journal of molecular modeling, 2012-05, Vol.18 (5), p.1779-1790 [Periódico revisado por pares]

Berlin/Heidelberg: Springer-Verlag

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5
Using Open Data to Rapidly Benchmark Biomolecular Simulations: Phospholipid Conformational Dynamics
Using Open Data to Rapidly Benchmark Biomolecular Simulations: Phospholipid Conformational Dynamics
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Using Open Data to Rapidly Benchmark Biomolecular Simulations: Phospholipid Conformational Dynamics

Antila, Hanne S ; M. Ferreira, Tiago ; Ollila, O. H. Samuli ; Miettinen, Markus S

Journal of chemical information and modeling, 2021-02, Vol.61 (2), p.938-949 [Periódico revisado por pares]

United States: American Chemical Society

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6
FixBox: A General Algorithm to Fix Molecular Systems in Periodic Boxes
FixBox: A General Algorithm to Fix Molecular Systems in Periodic Boxes
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FixBox: A General Algorithm to Fix Molecular Systems in Periodic Boxes

Baptista, António M. ; da Rocha, Lucie ; Campos, Sara R. R.

Journal of chemical information and modeling, 2022-09, Vol.62 (18), p.4435-4447 [Periódico revisado por pares]

United States: American Chemical Society

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7
Structure-based identification of potent VEGFR-2 inhibitors from in vivo metabolites of a herbal ingredient
Structure-based identification of potent VEGFR-2 inhibitors from in vivo metabolites of a herbal ingredient
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Structure-based identification of potent VEGFR-2 inhibitors from in vivo metabolites of a herbal ingredient

Dash, Raju ; Junaid, Md ; Mitra, Sarmistha ; Arifuzzaman, Md ; Hosen, S. M. Zahid

Journal of molecular modeling, 2019-04, Vol.25 (4), p.98-15, Article 98 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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8
Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors
Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors
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Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors

van Dijk, Marc ; ter Laak, Antonius M ; Wichard, Jörg D ; Capoferri, Luigi ; Vermeulen, Nico P. E ; Geerke, Daan P

Journal of chemical information and modeling, 2017-09, Vol.57 (9), p.2294-2308 [Periódico revisado por pares]

United States: American Chemical Society

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9
In silico design of peptides as potential ligands to resistin
In silico design of peptides as potential ligands to resistin
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In silico design of peptides as potential ligands to resistin

Chi, L. América ; Vargas, M. Cristina

Journal of molecular modeling, 2020-04, Vol.26 (5), p.101-101, Article 101 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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10
Estimation procedures for Maxwell distribution under type-I progressive hybrid censoring scheme
Estimation procedures for Maxwell distribution under type-I progressive hybrid censoring scheme
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Estimation procedures for Maxwell distribution under type-I progressive hybrid censoring scheme

Tomer, Sanjeev K. ; Panwar, M. S.

Journal of statistical computation and simulation, 2015-01, Vol.85 (2), p.339-356 [Periódico revisado por pares]

Abingdon: Taylor & Francis

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