Computational screens allow researchers to efficiently determine how different elemental combinations can alter material properties to quickly identify 2D materials for next generation battery anodes.
WIREs Computational Molecular Science
Encoding molecular interactions: Advancing drug design
Researchers from Freie Universität Berlin explore the impact of 3D pharmacophores on drug discovery, as well as recent developments in the field.
Developing artificial enzymes using computers
Artificial enzymes promise to not only help us understand the complex functioning of enzymes, but will create a new generation of biosystems for sustainable chemistry practices.
The alliance of data, human experts, and machines to design better medicinal drugs
Machine learning significantly reduces the time and cost involved in drug screening.
New Insights Into Old Chemical Concepts Using DFT
Recent progress in density functional theory provide new insights for chemical concepts like electrophilicity, nucleophilicity, regioselectivity, stereoselectivity, and more.
Disassembling Solvation Free Energies into Local Contributions
Solvation free energies contribute to the driving force of molecular processes in solution and play a significant role for the relative stability of biomolecular conformations or the formation of complexes. Changes in solvation free energy are the origin of solvent‐mediated interactions such as the hydrophobic effect in water.
Applications of Subset Selection Procedures and Bayesian Ranking Methods in Analysis of Traffic Fatality Data
In this article, a new Bayesian model is developed and applied to the traffic fatality data and the results contrasted to those obtained with the subset selection procedures.
Understanding the Physics and Chemistry of 2D Materials’ Oxidation Process
While the electronic and structural properties of 2D materials make them appealing, their chemical stability—especially in ambient conditions—is not favorable.
Python-Based Software for Computational Drug Design
New apps and software may bring convenience to our daily lives, but their reach also extends to areas like drug discovery research.
Organic–Inorganic Interface Simulation for New Material Discoveries
An overview of the viability of different molecular simulation methods and interface force fields, the recent advances in the simulation of protein-surface interactions, and the challenges posed by the current simulation methods to reproduce the exact phenomenon.
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