Tag: computational chemistry

A DFT-based mini-review identifies tungsten-modified graphitic carbon nitride, with an adsorption energy of -3.104 eV, as the strongest computational candidate ...

A new study shows that a partial atom-to-atom map of a chemical reaction has a unique extension exactly when it ...

Researchers have successfully isolated a stable, free oxoborane featuring a genuine B–O triple bond under condensed-phase conditions.

An entirely computational study reports that three designed 9-anilinoacridine derivatives show favourable predicted binding to estrogen receptor-alpha, with compound II(f) ...

A critical review finds that integrating machine learning, quantum chemistry, molecular dynamics and experiments could accelerate corrosion-inhibitor design, but weak ...

Advanced in silico simulations show that static magnetic fields polarize, destabilize and at extreme strengths break the fatty acids and ...

Computational simulations show static magnetic fields destabilize the metalloporphyrines central to chlorophyll, hemoglobin, vitamin B12 and hemocyanin.

Researchers redesigned 52 derivatives of the failed Alzheimer's drug simufilam to target PTP1B, a key enzyme in neuroinflammation, with lead ...

Using the ESM3 protein language model, researchers engineered a hemoglobin variant with enhanced stability, heme binding, and oxygen affinity, validated ...

Researchers have computationally designed ten novel indolinone-based anticancer candidates and prioritized two, Pred 9 and Pred 10, as potential MEK1 ...