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fhh2626 authored Jan 7, 2021
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Expand Up @@ -6,6 +6,7 @@ The degrees of freedom of the protein-ligand (or host-guest) system are describe

In the [geometric route](https://pubs.acs.org/doi/10.1021/ct3008099), the degrees of freedom is investigated one by one, through one-dimensional free-energy calculations. In BFEE, [WTM-eABF](https://pubs.acs.org/doi/abs/10.1021/acs.accounts.9b00473) is used, while other importance-sampling algorithms such as [plain eABF](https://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00447) are also acceptable.
The [alchemical route](https://pubs.acs.org/doi/10.1021/ct3008099) is a variants of the [double decoupling method (DDM)](https://www.sciencedirect.com/science/article/pii/S0006349597787563). A thermodynamic cycle, in which the ligand and the geometric restraints are decoupled independently to guarantee the convergence of the simulations.<br>
[这里](http://sioc-journal.cn/Jwk_hxxb/CN/10.6023/A20100489)是标准结合自由能计算方法的中文介绍.<br>

## Features
Generates all the input files for absolute binding free energy calculations;<br>
Expand All @@ -16,12 +17,14 @@ Support many file formats for the input complex structure (PSF/PDB/PRM, PRM7/RST

## Requirements
Python 3, PySide 2, numpy, matplotlib and MDAnalysis.<br>
NAMD 3.0 or later / [Colvars patched Gromacs](https://github.com/Colvars/colvars).<br>

## Usage
Simply run main.py. BFEE will be available in Conda in future.<br>

## Citations
BFEE: [Fu et al. J. Chem. Inf. Model. 2018, 58, 556–560](https://pubs.acs.org/doi/10.1021/acs.jcim.7b00695)<br>
Alchemical and geometric routes [Gumbart et al. J. Chem. Theory Comput. 2013, 9, 794–802](https://pubs.acs.org/doi/abs/10.1021/ct3008099)<br>
WTM-eABF: [Fu et al. Acc. Chem. Res. 2019, 52, 3254–3264](https://pubs.acs.org/doi/abs/10.1021/acs.accounts.9b00473) and [Fu et al. J. Phys. Chem. Lett. 2018, 9, 4738–4745](https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.8b01994)<br>
Collective variables: [Fu et al. J. Chem. Theory Comput. 2017, 13, 5173–5178](https://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00791)<br>

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