Work

Input files for simulation of potassium channels using the AMOEBA polarizable force field

Year: 2021

Type: dataset

Abstract: This dataset contains input Tinker xyz and key files for the simulation of KcsA potassium channels in DOPC bilayer, a simple script for converting CHARMM pdb file to Tinker xyz file, and modified Tinker source code to support one-dimensional position restraints. "params.tar.gz" contains a description of the force field modifications. To use "mod2", add the following lines to the key file. #compatible with amoebabio18.prm polarize 5 1.4500 0.3900 3 polarize 11 1.4500 0.3900 9 polarize 3 1.7500 0.3900 1 5 7 50 225 227 polarize 9 1.7500 0.3900 1 7 11 50 225 227

Source: Figshare

DOI: 10.5281/zenodo.4898328

Authors: Jing, Zhifeng, Ren, Pengyu

Institution: The University of Texas at Austin

Language: English

Topic: Protein Structure and Dynamics

Subfield: Molecular Biology

Field: Biochemistry, Genetics and Molecular Biology

Domain: Life Sciences

Open Access status: green

Funder: National Institutes of Health

Awards: Specificity and Selectivity in Protein-Ion Binding, DEVELOPMENT OF A NEXT-GENERATION NUCLEIC ACID FORCE FIELD

OpenAlex ID: W4393774341

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