کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
4765464 1423859 2016 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Topology and parameter data of thirteen non-natural amino acids for molecular simulations with CHARMM22
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Topology and parameter data of thirteen non-natural amino acids for molecular simulations with CHARMM22
چکیده انگلیسی

In this article we provide a data package containing the topology files and parameters compatible with the CHARMM22 force field for thirteen non-natural amino acids. The force field parameters were derived based on quantum mechanical (QM) calculations involving geometry optimization and potential energy surface scanning at the HF 6-31G(d) and HF 6-311G(d,p) levels of theory. The resulting energy data points were fitted to mathematical functions representing each component of the CHARMM22 force field. Further fine-tuning of the parameters utilized molecular mechanics energies, which were iteratively calculated and compared to the corresponding QM values until the latter were satisfactorily reproduced. The final force field data were validated with molecular dynamics simulations in explicit solvent conditions.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Data in Brief - Volume 9, December 2016, Pages 642-647
نویسندگان
, ,