Blar i Faculty of Mathematics and Natural Sciences på tidsskrift "Journal of Chemical Theory and Computation"
Viser treff 1-2 av 2
-
Cation‐π Interactions between Methylated Ammonium Groups and Tryptophan in the CHARMM36 Additive Force Field
(Peer reviewed; Journal article, 2019)Cation-π interactions between tryptophan and choline or trimethylated lysines are vital for many biological processes. The performance of the additive CHARMM36 force field against target quantum mechanical data is shown ... -
Quantitative Comparison against Experiments Reveals Imperfections in Force Fields’ Descriptions of POPC-Cholesterol Interactions
(Journal article; Peer reviewed, 2023)Cholesterol is a central building block in biomembranes, where it induces orientational order, slows diffusion, renders the membrane stiffer, and drives domain formation. Molecular dynamics (MD) simulations have played a ...