Recent advances in quantum fragmentation approaches to complex molecular and condensed-phase systems Read more about Recent advances in quantum fragmentation approaches to complex molecular and condensed-phase systems
Theoretical study of the absorption and emission spectrum and non-adiabatic excited state dynamics of gas-phase xanthone Read more about Theoretical study of the absorption and emission spectrum and non-adiabatic excited state dynamics of gas-phase xanthone
Revealing the sequence characteristics and molecular mechanisms of ACE inhibitory peptides by comprehensive characterization of 160,000 tetrapeptides Read more about Revealing the sequence characteristics and molecular mechanisms of ACE inhibitory peptides by comprehensive characterization of 160,000 tetrapeptides
Binding of berberine derivates to G-quadruplex: insight from a computational study Read more about Binding of berberine derivates to G-quadruplex: insight from a computational study
MolTaut: A tool for the rapid generation of favorable tautomer in aqueous solution Read more about MolTaut: A tool for the rapid generation of favorable tautomer in aqueous solution
Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host–guest binding: III. Force-field comparison, three-trajectory realization and further dielectric augmentation Read more about Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host–guest binding: III. Force-field comparison, three-trajectory realization and further dielectric augmentation
One-pot construction of β-selective quinolines with γ-quaternary carbon from vinylquinolines with active ylides via Pd/Sc/Brønsted acid co-catalysis Read more about One-pot construction of β-selective quinolines with γ-quaternary carbon from vinylquinolines with active ylides via Pd/Sc/Brønsted acid co-catalysis
Evolution of coronavirus frameshifting elements: Competing stem networks explain conservation and variability Read more about Evolution of coronavirus frameshifting elements: Competing stem networks explain conservation and variability
Effect of single-residue mutations on CTCF binding to DNA: Insights from molecular dynamics simulations Read more about Effect of single-residue mutations on CTCF binding to DNA: Insights from molecular dynamics simulations
Functional groups in anion exchange membranes: Insights from Ab initio molecular dynamics Read more about Functional groups in anion exchange membranes: Insights from Ab initio molecular dynamics