AIMC Topic: Static Electricity

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Label-free detection of histone based on cationic conjugated polymer-mediated fluorescence resonance energy transfer.

Talanta
A simple and homogeneous histone assay is developed based on histone-induced DNA compressing coupled with cationic conjugated polymer (CCP)-mediated fluorescence resonance energy transfer (FRET). In this strategy, the CCP serves as the FRET donor and...

FFLUX: Transferability of polarizable machine-learned electrostatics in peptide chains.

Journal of computational chemistry
The fully polarizable, multipolar, and atomistic force field protein FFLUX is being built from machine learning (i.e., kriging) models, each of which predicts an atomic property. Each atom of a given protein geometry needs to be assigned such a krigi...

Multipolar Electrostatic Energy Prediction for all 20 Natural Amino Acids Using Kriging Machine Learning.

Journal of chemical theory and computation
A machine learning method called kriging is applied to the set of all 20 naturally occurring amino acids. Kriging models are built that predict electrostatic multipole moments for all topological atoms in any amino acid based on molecular geometry on...

Toward High-Throughput Predictive Modeling of Protein Binding/Unbinding Kinetics.

Journal of chemical information and modeling
One of the unaddressed challenges in drug discovery is that drug potency determined in vitro is not a reliable indicator of drug activity in vivo. Accumulated evidence suggests that in vivo activity is more strongly correlated with the binding/unbind...

Versatile Soft Grippers with Intrinsic Electroadhesion Based on Multifunctional Polymer Actuators.

Advanced materials (Deerfield Beach, Fla.)
A highly versatile soft gripper that can handle an unprecedented range of object types is developed based on a new design of dielectric elastomer actuators employing an interdigitated electrode geometry, simultaneously maximizing both electroadhesion...

A methodological evaluation and predictive in silico investigation into the multi-functionality of arginine in directly compressed tablets.

European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V
The acceleration of solid dosage form product development can be facilitated by the inclusion of excipients that exhibit poly-/multi-functionality with reduction of the time invested in multiple excipient optimisations. Because active pharmaceutical ...

NepoIP/MM: Toward Accurate Biomolecular Simulation with a Machine Learning/Molecular Mechanics Model Incorporating Polarization Effects.

Journal of chemical theory and computation
Machine learning force fields offer the ability to simulate biomolecules with quantum mechanical accuracy while significantly reducing computational costs, attracting a growing amount of attention in biophysics. Meanwhile, by leveraging the efficienc...

Multioutput Convolutional Neural Network for Improved Parameter Extraction in Time-Resolved Electrostatic Force Microscopy Data.

Journal of chemical information and modeling
Time-resolved scanning probe microscopy methods, like time-resolved electrostatic force microscopy (trEFM), enable imaging of dynamic processes ranging from ion motion in batteries to electronic dynamics in microstructured thin film semiconductors fo...

Modeling Enzyme Reaction and Mutation by Direct Machine Learning/Molecular Mechanics Simulations.

Journal of chemical theory and computation
Accurately modeling enzyme reactions through direct machine learning/molecular mechanics simulations remains challenging in describing the electrostatic coupling between the QM and MM subsystems. In this work, we proposed a reweighting ME (mechanic e...

Electrostatic bellow muscle actuators and energy harvesters that stack up.

Science robotics
Future robotic systems will be pervasive technologies operating autonomously in unknown spaces that are shared with humans. Such complex interactions make it compulsory for them to be lightweight, soft, and efficient in a way to guarantee safety, rob...