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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
The pre‐separation of oxygen containing compounds in oxidised heavy paraffinic fractions and their identification by GC‐MS with supersonic molecular beams
The pre‐separation of oxygen containing compounds in oxidised heavy paraffinic fractions and their identification by GC‐MS with supersonic molecular beams
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The pre‐separation of oxygen containing compounds in oxidised heavy paraffinic fractions and their identification by GC‐MS with supersonic molecular beams

Potgieter, Hein ; Coning, Piet ; Bekker, Riaan ; Rohwer, Egmont ; Amirav, Aviv

Journal of mass spectrometry., 2019-04, Vol.54 (4), p.328-341 [Periódico revisado por pares]

England: Wiley Subscription Services, Inc

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4
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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5
Synthesis and photoluminescence characteristics of a novel Eu and Tb doped Li2MoO4 phosphor
Synthesis and photoluminescence characteristics of a novel Eu and Tb doped Li2MoO4 phosphor
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Synthesis and photoluminescence characteristics of a novel Eu and Tb doped Li2MoO4 phosphor

Souadi, G. ; Kaynar, U.H. ; Ayvacikli, M. ; Coban, M.B. ; Oglakci, M. ; Canimoglu, A. ; Can, N.

Applied radiation and isotopes, 2021-09, Vol.175, p.109820-109820, Article 109820 [Periódico revisado por pares]

Elsevier Ltd

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6
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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7
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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8
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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9
PINE: An Automation Tool to Extract and Visualize Protein-Centric Functional Networks
PINE: An Automation Tool to Extract and Visualize Protein-Centric Functional Networks
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PINE: An Automation Tool to Extract and Visualize Protein-Centric Functional Networks

Sundararaman, Niveda ; Go, James ; Robinson, Aaron E ; Mato, José M ; Lu, Shelly C ; Van Eyk, Jennifer E ; Venkatraman, Vidya

Journal of the American Society for Mass Spectrometry, 2020-07, Vol.31 (7), p.1410-1421 [Periódico revisado por pares]

United States: American Chemical Society

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10
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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