Antimicrobial Compounds Database
收藏国家生物信息中心2025-10-11 更新2025-03-15 收录
下载链接：
http://www.dsf.unica.it/translocation/db
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资源简介：
The database is part of a wider project aiming to build-up a database containing structural, physico-chemical and dynamical properties of medicinal compounds using different force-field parameters with increasing level of complexity and reliability. The properties include number and population of structural clusters, molecular flexibility, hydrophobic and hydrophilic molecular surfaces, the statistics of intra- and inter-molecular H-bonds, as well as structural and dynamical properties of solvent molecules within first and second solvation shells. In addition, the database contains several key molecular parameters, such as energy of the frontier molecular orbitals, vibrational properties, rotational constants, atomic partial charges and electric dipole moment, computed by Density Functional Theory.
提供机构：
University of Cagliari
创建时间：
2018-01-27
