Exact Analytical Algorithm for the Solvent-Accessible Surface Area and Derivatives in Implicit Solvent Molecular Simulations on GPUs.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.3c01366
Abstract: In this paper, we present differentiable solvent-accessible surface area (dSASA), an exact geometric method to calculate SASA analytically along with atomic derivatives on GPUs. The atoms in a molecule are first assigned to tetrahedra in… read more here.
Keywords: solvent; solvent accessible; surface area; solvent molecular ... See more keywords
A cellulose-stimulated self-assembling solvent for molecular dispersion of cellulose.
Sign Up to like & getrecommendations! Published in 2025 at "Chemical communications"
DOI: 10.1039/d5cc00864f
Abstract: Triethyloctylammonium acetate was synthesised in this study; the cations self-assembled around the cellulose molecules during dissolution, resulting in the formation of low-polarity nanospaces between the cellulose molecules, and the cellulose was molecularly dispersed. The cellulose… read more here.
Keywords: molecular dispersion; stimulated self; cellulose stimulated; assembling solvent ... See more keywords
Inverse Mixed-Solvent Molecular Dynamics for Visualization of the Residue Interaction Profile of Molecular Probes
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms23094749
Abstract: To ensure efficiency in discovery and development, the application of computational technology is essential. Although virtual screening techniques are widely applied in the early stages of drug discovery research, the computational methods used in lead… read more here.
Keywords: interaction; inverse mixed; solvent molecular; residue interaction ... See more keywords