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Dynamic Chirality: Molecular Shuttles and Motors
To appreciate the technological potential of controlled molecular-level motion one only has to consider that it lies at the heart of virtually...
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Synthesis, Biological Evaluation, Molecular Docking, and Molecular Dynamic Simulation Studies of Some New 5-(3,4,5-Trimethoxybenzyl)pyrimidine-2,4-diamine (Trimethoprim) Derivatives via Modified Mannich-Type Reaction
AbstractObjective: This article is focused on synthesis and characterisation of...
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Dynamic Structure of Organic Compounds in Solution by Dynamic NMR Measurements and Quantum Molecular Dynamics Calculations: IV. Benzamide
AbstractTo study the structure and dynamics of nitrogen-containing compounds, NMR parameters with directly involved nitrogen can provide valuable...
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Dynamic molecular switches with hysteretic negative differential conductance emulating synaptic behaviour
To realize molecular-scale electrical operations beyond the von Neumann bottleneck, new types of multifunctional switches are needed that mimic...
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System biology mediated assessment of molecular mechanism for sinapic acid against breast cancer: via network pharmacology and molecular dynamic simulation
Sinapic acid is a hydroxycinnamic acid widespread in the plant kingdom, known to be a potent anti-oxidant used for the treatment of cancer,...
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Extending the dynamic range of biomarker quantification through molecular equalization
Precision medicine requires highly scalable methods of multiplexed biomarker quantification that can accurately describe patient physiology....
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Dynamic molecular network analysis of iPSC-Purkinje cells differentiation delineates roles of ISG15 in SCA1 at the earliest stage
Better understanding of the earliest molecular pathologies of all neurodegenerative diseases is expected to improve human therapeutics. We...
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Dynamic molecular portraits of ion-conducting pores characterize functional states of TRPV channels
Structural biology is solving an ever-increasing number of snapshots of ion channel conformational ensembles. Deciphering ion channel mechanisms,...
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Conformation-dependent dynamic organic phosphorescence through thermal energy driven molecular rotations
Organic room-temperature phosphorescent (RTP) materials exhibiting reversible changes in optical properties upon exposure to external stimuli have...
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Dynamic molecular signatures of acute myocardial infarction based on transcriptomics and metabolomics
Acute myocardial infarction (AMI) commonly precedes ventricular remodeling, heart failure. Few dynamic molecular signatures have gained widespread...
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Molecular dynamic investigation for Roco4 kinase inhibitor as treatment options for parkinsonism
ContextParkinson's disease is a neurodegenerative condition characterized by the degeneration of dopaminergic neurons, resulting in motor...
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Dynamic molecular dynamics ensembles for multiscale simulation coupling
Molecular dynamics (MD) simulation has become a valuable tool in process engineering. Despite our efforts in software developments for large-scale...
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Probing the dynamic landscape of peptides in molecular assemblies by synergized NMR experiments and MD simulations
Peptides or proteins containing small biomolecular aggregates, such as micelles, bicelles, droplets and nanodiscs, are pivotal in many fields ranging...
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Synthetic Strategies of Molecular Sequences Linked with Dynamic Bonds
Construction of a molecular sequence linked with dynamic bonds is easier than that linked with static bonds if the targeted sequences are...
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Molecular Dynamic Simulations to Determine Individualized Therapy: Tetrabenazine for the GNAO1 Encephalopathy E246K Variant
IntroductionGNAO1 encephalopathy is characterized by severe hypotonia, psychomotor retardation, epilepsy, and movement disorders. Genetic variations...
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Shock Response and Dynamic Failure of High Density-(HDPE) and Ultra-High Molecular Weight Polyethylene (UHMWPE)
Two different polyethylene materials—high density polyethylene and ultrahigh molecular weight polyethylene—were chosen for investigation of the...
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A dish-like molecular architecture for dynamic ultralong room-temperature phosphorescence through reversible guest accommodation
Develo** dynamic organic ultralong room-temperature phosphorescent (URTP) materials is of practical importance in various applications but remains...
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Lead generation of UPPS inhibitors targeting MRSA: Using 3D-QSAR pharmacophore modeling, virtual screening, molecular docking, and molecular dynamic simulations
Undecaprenyl Pyrophosphate Synthase (UPPS) is a vital target enzyme in the early stages of bacterial cell wall biosynthesis. UPPS inhibitors have...
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Effect of iPP Molecular Weight on Dynamic Viscoelastic Properties of iPP/EPDM Blends
AbstractDynamic rheological measurements were used to characterize the polymer blends based on three different molecular weight grades of iPP and...
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Molecular Dynamic Study of the Cratering Process during High-Velocity Impact of Metallic Clusters with a Substrate
AbstractIn this work, numerical experiments were carried out in the framework of the molecular dynamics method to study the impact interaction of...
