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In-Silico Studies of Hydroxyxanthone Derivatives as Potential pfDHFR and pfDHODH Inhibitor by Molecular Docking, Molecular Dynamics Simulation, MM-PBSA Calculation and Pharmacokinetic Analysis
Experimental and MD simulation study on the physical and mechanical properties of organically modified montmorillonite clay and compatibilized linear low density polyethylene nanocomposites
On the Effect of the Various Assumptions and Approximations used in Molecular Simulations on the Properties of Bio‐Molecular Systems: Overview and Perspective on Issues
Using the local elevation method to construct optimized umbrella sampling potentials: Calculation of the relative free energies and interconversion barriers of glucopyranose ring conformers in water
Conserving the linear momentum in stochastic dynamics: Dissipative particle dynamics as a general strategy to achieve local thermostatization in molecular dynamics simulations
Inhibition of MMP-2/MMP-9 and biofilm formation by 4,5,7-trihydroxyflavanone (THF): a promising therapeutic approach against Enterococcus gallinarum endocarditis
Molecular dynamics simulations of homogeneous condensation and thermophysical properties of HFO1123 and its binary blends with HFC134a at 273.15 K to 298.15 K
Bacterial toxins and heart function: heat-labile Escherichia coli enterotoxin B promotes changes in cardiac function with possible relevance for sudden cardiac death
In silico study of osmolytic effects of choline-O-sulfate on urea induced unfolding of Trp-cage mini-protein: An atomistic view from replica exchange molecular dynamics simulation
Structural characterization of a dimeric complex between the short cytoplasmic domain of CEACAM1 and the pseudo tetramer of S100A10-Annexin A2 using NMR and molecular dynamics
Macromolecular interaction mechanism of the bacteriocin EntDD14 with the receptor binding domain (RBD) for the inhibition of SARS-CoV-2 and the JN.1 variant: Biomedical study based on elastic networks, stochastic Markov models, and macromolecular volumetric analysis
High-temperature corrosion mechanism of ferritic stainless steel in steam-hydrogen atmosphere for solid oxide electrolysis cell based on reactive force field method
UvrB protein of Corynebacterium pseudotuberculosis complements the phenotype of knockout Escherichia coli and recognizes DNA damage caused by UV radiation but not 8-oxoguanine in vitro
In-silico studies of hydroxyxanthone derivatives as potential pfDHFR and pfDHODH inhibitor by molecular docking, molecular dynamics simulation, MM-PBSA calculation and pharmacokinetics prediction
The prominent combination of ultrahigh strength and superior tensile plasticity in Cu–Zr nanoglass connected by oxide interfaces: A molecular dynamics study
Homology modeling of T. cruzi and L. major NADH-dependent fumarate reductases: Ligand docking, molecular dynamics validation, and insights on their binding modes
Rational selection of immunodominant and preserved epitope Sm043300e from Schistosoma mansoni and design of a chimeric molecule for biotechnological purposes
How does the complexation ability between host endo-functionalized molecular tube and strongly hydrophilic guest molecules in water depend on guest concentration?
Prediction of local thermodynamics of water in and around endo-functionalized molecular tube receptors: An approach using grid inhomogeneous solvation theory
Saturated vapor pressures, vapor-liquid densities and phase diagram of pure HFO-1132a and HFO-1132a & HFC-134a blends from 240 K to 300 K using MD simulation
Investigating the common pharmacophoric points of PDK1 inhibitors as anti-cancer agents using an alignment independent 3D-QSAR, molecular docking and molecular dynamic simulation
Molecular Dynamics Simulation of Perforation of Graphene Under Impact by Fullerene Projectiles
showing the first 200 of 598
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