R.E.DD.B.: A database for RESP and ESP atomic charges, and force field libraries
نویسندگان
چکیده
منابع مشابه
R.E.DD.B.: A database for RESP and ESP atomic charges, and force field libraries
The web-based RESP ESP charge DataBase (R.E.DD.B., http://q4md-forcefieldtools.org/REDDB) is a free and new source of RESP and ESP atomic charge values and force field libraries for model systems and/or small molecules. R.E.DD.B. stores highly effective and reproducible charge values and molecular structures in the Tripos mol2 file format, information about the charge derivation procedure, scri...
متن کاملR.E.D. Server: a web service for deriving RESP and ESP charges and building force field libraries for new molecules and molecular fragments
R.E.D. Server is a unique, open web service, designed to derive non-polarizable RESP and ESP charges and to build force field libraries for new molecules/molecular fragments. It provides to computational biologists the means to derive rigorously molecular electrostatic potential-based charges embedded in force field libraries that are ready to be used in force field development, charge validati...
متن کاملThe R.E.D. tools: advances in RESP and ESP charge derivation and force field library building.
Deriving atomic charges and building a force field library for a new molecule are key steps when developing a force field required for conducting structural and energy-based analysis using molecular mechanics. Derivation of popular RESP charges for a set of residues is a complex and error prone procedure because it depends on numerous input parameters. To overcome these problems, the R.E.D. Too...
متن کاملOrganizing atomic partial charges into a database
A partial charge database was constructed for 117 molecules. The actual database contains Mulliken, natural population analysis, and stockholder atomic charges calculated from the HF/6-31G(d) or HF/6-311þG(2d,p) wavefuntions. The MP2/631G(d), B3LYP/6-31G(d), or HF/6-31G(d) equilibrium geometries were used for these calculations. The database also contains the corresponding total energies calcul...
متن کاملcohesion and cohesive devices in a contrastive analysis between ge and esp texts
the present study was an attempt to conduct a contrastive analysis between general english (ge) and english for specific purposes (esp) texts in terms of cohesion and cohesive devices. to this end, thirty texts from different esp and ge textbooks were randomly selected. then they were analyzed manually to find the frequency of cohesive devices. cohesive devices include reference, substitution, ...
15 صفحه اولذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Nucleic Acids Research
سال: 2007
ISSN: 0305-1048,1362-4962
DOI: 10.1093/nar/gkm887