On the emergence of machine-learning methods in bottom-up coarse-graining
Machine-learning methods have gained significant attention in the computational chemistry
community as a viable approach to molecular modeling and analysis. Recent successes in …
community as a viable approach to molecular modeling and analysis. Recent successes in …
Application of modern artificial intelligence techniques in the development of organic molecular force fields
J Chen, Q Gao, M Huang, K Yu - Physical Chemistry Chemical Physics, 2025 - pubs.rsc.org
The molecular force field (FF) determines the accuracy of molecular dynamics (MD) and is
one of the major bottlenecks that limits the application of MD in molecular design. Recently …
one of the major bottlenecks that limits the application of MD in molecular design. Recently …
[HTML][HTML] Accurate nuclear quantum statistics on machine-learned classical effective potentials
The contribution of nuclear quantum effects (NQEs) to the properties of various hydrogen-
bound systems, including biomolecules, is increasingly recognized. Despite the …
bound systems, including biomolecules, is increasingly recognized. Despite the …
Insights into a tetra dentate schiff base complex: Structural, electronic and antifungal target interactions
Our analysis provides valuable insights into the geometric structures and molecular
reactivity of the synthesized Ni (II) complex and its ligand. Significant inter-and …
reactivity of the synthesized Ni (II) complex and its ligand. Significant inter-and …