TY  - JOUR
AU  - Loschwitz, Jennifer
AU  - Jäckering, Anna
AU  - Keutmann, Monika
AU  - Olagunju, Maryam
AU  - Olubiyi, Olujide
AU  - Strodel, Birgit
TI  - Dataset of AMBER force field parameters of drugs, natural products and steroids for simulations using GROMACS
JO  - Data in Brief
VL  - 35
SN  - 2352-3409
CY  - Amsterdam [u.a.]
PB  - Elsevier
M1  - FZJ-2021-01374
SP  - 106948 -
PY  - 2021
AB  - We provide general AMBER force field (GAFF) parameters for 160 organic molecules including drugs, natural products, and steroids, which can be employed without further processing in molecular dynamics (MD) simulations using GROMACS. We determined these parameters based on quantum mechanical (QM) calculations involving geometry optimization at the HF6-31G* level of theory. For each molecule we provide a coordinate file of the three-dimensional molecular structure, the topology and the parameter file. The applicability of these parameters was demonstrated by MD simulations of these molecules bound to the active site of the main protease of the coronavirus SARS-CoV-2, 3CLpro, which is a main player during viral replication causing COVID-19.
LB  - PUB:(DE-HGF)16
C6  - pmid:33855133
UR  - <Go to ISI:>//WOS:000644443100002
DO  - DOI:10.1016/j.dib.2021.106948
UR  - https://juser.fz-juelich.de/record/891122
ER  -