官方服务:
资源简介:
Trajectories dataTrajectories of WW domain
应用场景:
创建时间:
2020-04-23
相关数据集
Gaussian Job Archive for C16H10N2O2
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DataCite Commons2020-09-05 更新160
PTEG-1, PP and N-DMBI atomistic force fields
GROMOS 53A6 based atomistic force field for the fullerene derivatives PTEG-1 and PP, and the small organic molecule used as dopant N-DMBI. The provided files are in GROMACS format (see GROMACS manu
DataCite Commons2020-09-01 更新110
TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 => + extra water rotamer 1 G = -3152.442586 ==> G = -3152.443029
Gaussian 16 (C01) calculation
DataCite Commons2025-04-12 更新80
Approaches for Calculating Solvation Free Energies and Enthalpies Demonstrated with an Update of the FreeSolv Database
Solvation free energies can now be calculated precisely from molecular simulations, providing a valuable test of the energy functions underlying these simulations. Here we briefly review “alchemical”
NIAID Data Ecosystem130
Dataset for: Structural analysis of a novel N-carbamoyl-D-amino acid amidohydrolase from a Brazilian Bradyrhizobium japonicum strain: In silico insights by molecular modelling, docking and molecular dynamics.
3D structures of D-NCAase after 50 ns of molecular dynamics simulations and ligands for virtual screening experiment.
Mendeley Data2024-03-27 更新90



