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名称: | ATB | Home |
分类: | 综合 |
更新: | 3个月之前 |
创建: | 3个月之前 |
标签: | ATB automated auto automatic automatictopologybuilder topology builder repository molecules moleculardynamics MD gromacs gromos 54a7 forcefield forcefield bond angle dihedral improperdihedral coulomb Lennard-Jones LAMMPS CNS NMR CIF PDB ligand drug |
简介: | The Automated Topology Builder (ATB) and Repository is intended to facilitate the development of molecular force fields for Molecular Dynamics or Monte Carlo simulations of biomolecular systems. Applications include the study of biomolecule:ligand complexes, free energy calculations, structure-based drug design and refinement of x-ray crystal complexes. |