本数据集包含膜结合O-酰基转移酶（MBOAT）家族蛋白的粗粒化（CG）和原子级分子动力学（MD）模拟首帧坐标文件，覆盖HHAT、PORCN、GOAT、DltB、ACAT1和DGAT1六种蛋白，支持研究该家族蛋白的结构与动态差异。 Mapping Structural and Dynamic Divergence Across the MBOAT Family
DLPC (C12:0 PC) bilayer with 80 lipids in one leaflet and 70 lipids in the opposite leaflet. The bilayer was simulated in all-atom representation with NAMD and the CHARMM36 lipid force field for 250 n
Structure Ensemble of the First Two RNA Recognition Motif Domains of a Poly(U) Binding Protein from Paramagnetic Relaxation Enhancement and Molecular Simulation Guan
MM/GBSA binding free energy composition. Major contributions are highlighted in bold text. MM contributions: Molecular mechanics contributions represent the internal and intermolecular energies of the
A novel mechanism for protonating bridging O atoms (Obr) and dissolving silica is proposed that is consistent with experimental data and quantum mechanical simulations of the α-quartz (101)/water inte
