AIMC Topic: Static Electricity
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Multipolar Electrostatic Energy Prediction for all 20 Natural Amino Acids Using Kriging Machine Learning.
Journal of chemical theory and computation
Jun 3, 2016
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
May 20, 2016
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.)
Nov 9, 2015
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
Aug 5, 2015
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 ...
Powders
Porosity
Arginine
Expert Systems
Tablets
Microscopy, Electron, Scanning
Drug Liberation
Statistics as Topic
Drug Compounding
Compressive Strength
Surface Properties
Algorithms
Elasticity
Computational Biology
Mechanical Phenomena
Indomethacin
Static Electricity
Anti-Inflammatory Agents, Non-Steroidal
Tensile Strength
Excipients
NepoIP/MM: Toward Accurate Biomolecular Simulation with a Machine Learning/Molecular Mechanics Model Incorporating Polarization Effects.
Journal of chemical theory and computation
Jun 10, 2025
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
Jun 9, 2025
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
May 13, 2025
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
Feb 24, 2021
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...
Fast and accurate prediction of partial charges using Atom-Path-Descriptor-based machine learning.
Bioinformatics (Oxford, England)
Sep 15, 2020
MOTIVATION: Partial atomic charges are usually used to calculate the electrostatic component of energy in many molecular modeling applications, such as molecular docking, molecular dynamics simulations, free energy calculations and so forth. High-lev...
Ionic spiderwebs.
Science robotics
Jul 15, 2020
Spiders use adhesive, stretchable, and translucent webs to capture their prey. However, sustaining the capturing capability of these webs can be challenging because the webs inevitably invite contamination, thus reducing its adhesion force. To overco...
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