Advanced Chemical Physics Studies

Quantum Chemical Profiling of Protein Mutations via Fragment-Based DFT

The paper develops a computational pipeline to analyze TP53 missense mutations using quantum chemistry, integrating whole-exome sequencing data with chemoinformatics to study electronic properties of protein mutants.

Extensive Benchmark Study of the Resonance Raman Spectra of Lumiflavin

This study benchmarks 42 DFT functionals for resonance Raman spectra of lumiflavin, finding six functionals with superior agreement with experimental data.

Quantum chemical properties of chlorinated polycyclic aromatic hydrocarbons for delta machine learning

The paper introduces a dataset of quantum chemical calculations for chlorinated polycyclic aromatic hydrocarbons (Cl-PAHs) to improve machine learning models for molecular property prediction.

PyPE_RESP: A tool to facilitate and standardize derivation of RESP charges

PyPE_RESP is a tool for deriving RESP charges with multi-conformer and multi-molecule support, providing constraint group and non-constraint group charges.

Assessment of Molecular Mechanics-based Zn2+ Models in Mono- and Bimetallic Ligand Binding Sites

The paper evaluates Zn2+ models in metalloproteins, finding that nonbonded models struggle while dummy-atom models perform best for octahedral coordination.

Artificial Intelligence Resolves Kinetic Pathways of Magnesium Binding to RNA

The paper uses AI to resolve magnesium binding pathways to RNA, revealing solvent structures and solute-solvent coupling mechanisms.