Understanding the relationship between preferential interactions of peptides in water-acetonitrile mixtures with protein-solvent contact surface area - Phougat, Monika; Sahni, Narinder Singh; Choudhury, Devapriya (Journal of computer-aided molecular design, 2024)
Keywords: Acetonitrile; Acetonitriles - chemistry; Amino acids; Animal Anatomy; Atomic properties; Chemistry; Chemistry and Materials Science; Computer Applications in Chemistry; Histology; Hydrophobic and Hydrophilic Interactions; Mixtures; Molecular dynamics; Molecular Dynamics Simulation; Morphology; Organic solvents; Peptides; Peptides - chemistry; Physical Chemistry; Proteins; Simulation; Solvation; Solvents; Solvents - chemistry; Surface area; Temperature dependence; Tessellation; Voronoi graphs; Water - chemistry; Kirkwood-Buff integrals; Contact surface area; Preferential solvation; Voronoi tessellation; way Partial Least Squares; Molecular Dynamics simulation; Preferential hydration; N-way Partial Least Squares