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PubPharm (326)
1
Binding Mechanism of Inhibitors to BRD4 and BRD9 Decoded by Multiple Independent Molecular Dynamics Simulations and Deep Learning
enthalten in:
Molecules (Basel, Switzerland)
| 2024
von
Wang, J.
|
Yang, W.
|
Zhao, L.
| +2
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2
Structural and Vibrational Properties of Carboxylates Intercalated into Layered Double Hydroxides : A Joint Computational and Experimental Study
enthalten in:
Molecules (Basel, Switzerland)
| 2024
von
Porwal, V.
|
André, E.
|
Carof, A.
| +3
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3
Microscopic Understanding of Interfacial Performance and Antifoaming Mechanism of REP Type Block Polyether Nonionic Surfactants
enthalten in:
Molecules (Basel, Switzerland)
| 2024
von
Zhao, Y.
|
Xue, C.
|
Ji, D.
| +3
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4
QSAR Study, Molecular Docking and Molecular Dynamic Simulation of Aurora Kinase Inhibitors Derived from Imidazo[4,5-b]pyridine Derivatives
enthalten in:
Molecules (Basel, Switzerland)
| 2024
von
Tian, Y.
|
Tong, J.
|
Liu, Y.
| +1
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5
Evaluation of Urtica dioica Phytochemicals against Therapeutic Targets of Allergic Rhinitis Using Computational Studies
enthalten in:
Molecules (Basel, Switzerland)
| 2024
von
Culhuac, E.
|
Bello, M.
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6
Molecular Dynamics Simulations of the Short-Chain Fluorocarbon Surfactant PFHXA and the Anionic Surfactant SDS at the Air/Water Interface
enthalten in:
Molecules (Basel, Switzerland)
| 2024
von
Jiao, J.
|
Li, T.
|
Zhang, G.
| +5
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7
An Approach for Engineering Peptides for Competitive Inhibition of the SARS-COV-2 Spike Protein
enthalten in:
Molecules (Basel, Switzerland)
| 2024
von
de Abreu, A.
|
Carvalho, F.
|
Mariano, D.
| +5
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8
Deciphering the Molecular Mechanisms of Reactive Metabolite Formation in the Mechanism-Based Inactivation of Cytochrome p450 1B1 by 8-Methoxypsoralen and Assessing the Driving Effect of phe268
enthalten in:
Molecules (Basel, Switzerland)
| 2024
von
Kamel, E.
|
Alwaili, M.
|
Rudayni, H.
| +2
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9
Identification of Novel Antimicrobial Compounds Targeting Mycobacterium tuberculosis S-Adenosyl-L-Homocysteine Hydrolase Using Dual Hierarchical In Silico Structure-Based Drug Screening
enthalten in:
Molecules (Basel, Switzerland)
| 2024
von
Ito, H.
|
Monobe, K.
|
Okubo, S.
| +1
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10
From Molecular Simulations to Experiments : The Recent Development of Room Temperature Ionic Liquid-Based Electrolytes in Electric Double-Layer Capacitors
enthalten in:
Molecules (Basel, Switzerland)
| 2024
von
Zhang, K.
|
Wei, C.
|
Zheng, M.
| +2
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Zeitschrift: Molecules (Basel, Switzerland)
Medienart
326
Aufsätze
326
E-Artikel
326
E-Ressourcen
Zeitschriftentitel
Molecules (Basel, Switzerland)
Thema
326
Journal Article
143
molecular dynamics simulation
113
molecular dynamics simulations
81
molecular docking
45
Ligands
37
molecular dynamic simulation
28
Antiviral Agents
25
059QF0KO0R
25
Water
21
Protein Kinase Inhibitors
21
virtual screening
17
Enzyme Inhibitors
17
Protease Inhibitors
16
molecular dynamic simulations
14
EC 3.4.-
14
Review
14
SARS-CoV-2
13
Peptides
13
Solvents
12
Anti-Bacterial Agents
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Erscheinungszeitraum
269
2020-
57
2010-2019
Erscheinungsjahr(e)
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Sprache
326
Englisch
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