Esca** atom types in force fields using direct chemical perception
Traditional approaches to specifying a molecular mechanics force field encode all the
information needed to assign force field parameters to a given molecule into a discrete set of …
information needed to assign force field parameters to a given molecule into a discrete set of …
Combining molecular dynamics and machine learning to predict self-solvation free energies and limiting activity coefficients
J Gebhardt, M Kiesel, S Riniker… - Journal of chemical …, 2020 - ACS Publications
Computational prediction of limiting activity coefficients is of great relevance for process
design. For highly nonideal mixtures including molecules with directed interactions, methods …
design. For highly nonideal mixtures including molecules with directed interactions, methods …
Force field benchmark of amino acids: I. hydration and diffusion in different water models
Thermodynamic and kinetic properties are of critical importance for the applicability of
computational models to biomolecules such as proteins. Here we present an extensive …
computational models to biomolecules such as proteins. Here we present an extensive …
Water-soluble bimodal magnetic-fluorescent radical dendrimers as potential MRI-FI imaging probes
Dual or multimodal imaging probes have become potent tools for enhancing detection
sensitivity and accuracy in disease diagnosis. In this context, we present a bimodal imaging …
sensitivity and accuracy in disease diagnosis. In this context, we present a bimodal imaging …
Mechanistic insight into the inhibition of choline acetyltransferase by proton pump inhibitors
Various pharmacoepidemiological investigational studies have indicated that Proton Pump
Inhibitors (PPIs) may increase the likelihood of develo** Alzheimer's disease (AD) and …
Inhibitors (PPIs) may increase the likelihood of develo** Alzheimer's disease (AD) and …
Genome assembly and geospatial phylogenomics of the bed bug Cimex lectularius
The common bed bug (Cimex lectularius) has been a persistent pest of humans for
thousands of years, yet the genetic basis of the bed bug's basic biology and adaptation to …
thousands of years, yet the genetic basis of the bed bug's basic biology and adaptation to …
DNA repair enzymes ALKBH2, ALKBH3, and AlkB oxidize 5-methylcytosine to 5-hydroxymethylcytosine, 5-formylcytosine and 5-carboxylcytosine in vitro
Methylcytosine (5mC) in DNA CpG islands is an important epigenetic biomarker for
mammalian gene regulation. It is oxidized to 5-hydroxymethylcytosine (5hmC), 5 …
mammalian gene regulation. It is oxidized to 5-hydroxymethylcytosine (5hmC), 5 …
Rapid, accurate, ranking of protein–ligand binding affinities with VM2, the second-generation mining minima method
MK Gilson, LE Stewart, MJ Potter… - Journal of Chemical …, 2024 - ACS Publications
The structure-based technologies most widely used to rank the affinities of candidate small
molecule drugs for proteins range from faster but less reliable docking methods to slower but …
molecule drugs for proteins range from faster but less reliable docking methods to slower but …
Integrin activation by the lipid molecule 25-hydroxycholesterol induces a proinflammatory response
Integrins are components of cell-matrix adhesions, and function as scaffolds for various
signal transduction pathways. So far no lipid ligand for integrin has been reported. Here we …
signal transduction pathways. So far no lipid ligand for integrin has been reported. Here we …
Tween-80 on water/oil interface: structure and interfacial tension by molecular dynamics simulations
Surfactants are used in many fields of the chemical industry in a wide range of applications.
Generally, surfactants on water/oil interfaces reduce interfacial tension, enabling the …
Generally, surfactants on water/oil interfaces reduce interfacial tension, enabling the …