Jan 20, 2025 · Supports a variety of classical molecular representations, such as wireframes, sticks, ball molds, surfaces and protein cartoons. Support advanced Hyperball representation …

Molecular markers provide enough information about the genome organization and several practical applications like variety identification through DNA fingerprinting, development of …

Jun 19, 2025 · This dataset provides comprehensive molecular dynamics simulation data to investigate the solvent-dependent structural and dynamic behavior of α-gliadin in aqueous …

Feb 5, 2025 · Here we learn step-by-step how to run a molecular dynamics simulation of a small protein in water solution using GROMACS. We will go through both how to set up the input …

Jul 12, 2024 · All conformational geometry in weak H-bonded or VDW molecules cannot be allowed as per QM contrast to MM even though no stearic clashes of atoms do exist; bond …

Jun 5, 2025 · Foundation models have transformed natural language processing—and they are now reshaping molecular modeling. In this project, we introduce a family of large-scale …

Oct 25, 2024 · Molmass is a Python library, console script, and web application to calculate the molecular mass (average, nominal, and isotopic pure), the elemental composition, and the …

Jan 30, 2025 · This repository contains the data associated with: "Unraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistry" (see here: …

Dec 18, 2024 · This repo contains Seurat objects, differential expression analysis results, and pathway gene lists for the manuscript "Systematic reconstruction of molecular pathway …

Molecular docking considers the effect of ligand and receptor binding as a whole, and can better avoid the situation that other methods tend to have better local effects and poor overall binding.