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/vufind/Search/Results?lookfor=%22Molecular+Dynamics+Simulation%22&type=Subject&filter%5B%5D=topic_facet%3A%22Ligands%22
/vufind/Search/Results?lookfor=%22Molecular+Dynamics+Simulation%22&type=Subject&filter%5B%5D=topic_facet%3A%22Ligands%22
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PubPharm (678)
1
Identifying novel aryl hydrocarbon receptor (AhR) modulators from clinically approved drugs : In silico screening and In vitro validation
enthalten in:
Archives of biochemistry and biophysics
| 2024
von
Mosa, F.
|
Alqahtani, M.
|
El-Ghiaty, M.
| +2
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2
Computational insights into diverse binding modes of the allosteric modulator and their regulation on dopamine D1 receptor
enthalten in:
Computers in biology and medicine
| 2024
von
Chen, J.
|
Song, Y.
|
Ma, L.
| +5
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3
Predicting FFAR4 agonists using structure-based machine learning approach based on molecular fingerprints
enthalten in:
Scientific reports
| 2024
von
Sherwani, Z.
|
Tariq, S.
|
Mushtaq, M.
| +4
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4
Proximal ligand tunes active site structure and reactivity in bacterial L. monocytogenes coproheme ferrochelatase
enthalten in:
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
| 2024
von
Dali, A.
|
Sebastiani, F.
|
Gabler, T.
| +6
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5
Discovery of a novel SHP2 allosteric inhibitor using virtual screening, FMO calculation, and molecular dynamic simulation
enthalten in:
Journal of molecular modeling
| 2024
von
Yuan, Z.
|
Zhang, M.
|
Chang, L.
| +7
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6
A combination of virtual screening, molecular dynamics simulation, MM/PBSA, ADMET, and DFT calculations to identify a potential DPP4 inhibitor
enthalten in:
Scientific reports
| 2024
von
Zare, F.
|
Ataollahi, E.
|
Mardaneh, P.
| +4
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7
Design of novel DABO derivatives as HIV-1 RT inhibitors using molecular docking, molecular dynamics simulations and ADMET properties
enthalten in:
Journal of biomolecular structure & dynamics
| 2024
von
Zhang, Y.
|
Chen, L.
|
Wang, Z.
| +4
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8
High-throughput screening and molecular dynamics simulations of natural products targeting LuxS/AI-2 system as a novel antibacterial strategy for antibiotic resistance in Helicobacter pylori
enthalten in:
Journal of biomolecular structure & dynamics
| 2024
von
Ashok, A.
|
Gnanasekaran, T.
|
Santosh Kumar, H.
| +3
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9
Molecular Modeling of the Multiple-Substrate Activity of the Human Recombinant Intra-Melanosomal Domain of Tyrosinase and Its OCA1B-Related Mutant Variant P406L
enthalten in:
International journal of molecular sciences
| 2024
von
Dolinska, M.
|
Sergeev, Y.
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10
Modulation of protein-ligand interactions in the presence of ZIF-8 : Spectroscopy and molecular dynamics simulation
enthalten in:
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
| 2024
von
Duan, X.
|
Liu, W.
|
Liang, J.
| +4
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Thema: Ligands
Medienart
678
Aufsätze
671
E-Artikel
671
E-Ressourcen
7
Gedruckte Aufsätze
Zeitschriftentitel
140
Journal of biomolecular structure & dynamics
45
Molecules (Basel, Switzerland)
44
Journal of molecular graphics & modelling
36
International journal of molecular sciences
34
Journal of molecular modeling
32
Computational biology and chemistry
19
Journal of computer-aided molecular design
15
International journal of biological macromolecules
10
Chemical biology & drug design
9
Computers in biology and medicine
9
Journal of cellular biochemistry
9
Methods in molecular biology (Clifton, N.J.)
9
Molecular diversity
9
Proteins
8
Biomolecules
8
Current computer-aided drug design
8
Proceedings of the National Academy of Sciences...
6
Current topics in medicinal chemistry
6
Journal of chromatography. A
6
Journal of molecular recognition : JMR
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Thema
Ligands
669
Journal Article
240
Research Support, Non-U.S. Gov't
177
molecular dynamics simulation
138
Molecular dynamics simulation
126
molecular dynamics simulations
114
molecular docking
85
Molecular dynamics simulations
84
Molecular docking
48
virtual screening
42
Protein Kinase Inhibitors
40
Enzyme Inhibitors
40
Virtual screening
38
Antiviral Agents
37
Molecular dynamic simulation
36
Antineoplastic Agents
34
docking
34
molecular dynamic simulation
32
Proteins
32
Research Support, N.I.H., Extramural
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Erscheinungszeitraum
377
2020-
300
2010-2019
1
2000-2009
Erscheinungsjahr(e)
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Sprache
677
Englisch
1
Chinesisch
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