g_mmpbsa的mutate_traj_tpr.py脚本可以进行蛋白的残基的突变，此脚本在https://github.com/RashmiKumari...
鄙人刚入计算坑不久,很多东西都是按教程一步步按装,还请不吝指教:如图中最下两行所示,读取一定时间后报异常结束(coredumped)使用系统ubuntu16.04gromacs5.0.7fftw是3.3.6的单双精度都装了,但不知为何这里显示是单精度g_mmpbsa按照http://rashmikumari.github.io/g_mm
during calculation of binding energy by g_mmpbsa for gromacs 2020.04 i get below error. what's solution for this error?
溶剂的熵效应体现在溶剂模型的非极性部分里，对于PBSA来说在SA里 溶质间结合的熵效应在gmx_MMPBSA里也...
The tool calculates components of binding energy using MM-PBSA method except the entropic term and energetic contribution of each residue to the binding using energy decomposition scheme. The output from the tool is used further as input in python scripts which is provided in this package, to get...
实操-Gromacs 中MMPBSA - ΔG 结合自由能计算 669播放 实操-使用 Gromacs 对蛋白质配体进行分子动力学模拟 674播放 实操-在 GROMACS 中对蛋白质配体模拟进行数据后处理 467播放 实操-水中蛋白质的分子动力学模拟 _ GROMACS 180播放 实操-使用 Gromacs进行 PCA 和吉布斯自由能计算 347播放 分子动力学教程_蛋白质配...
算盒子体积，离子个数转换成mol，除以体积。
The molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method for GROMACS (g_mmpbsa) is an open-source tool that is capable of reading the trajectories generated by GROMACS and calculating the binding free energy using the MM-PBSA method. Howev
In our work, the detailed binding free energies for the wild-type (WT) and mutated proteases binding to the TMC-114 are estimated to investigate the protein-inhibitor binding and drug resistance mechanism by molecule dynamic simulations and molecular mechanics Poisson Boltzmann surface area (MM-PBSA...
在合适孔内加入50μl cAMP标准,然后在H-11和H12孔加入50μl PBSA,开始测定。在所有孔内加入50μl刺激缓冲液。使用能够分配3μl化合物溶液的加样工具(pin tool),在合适孔内加入DMSO(或选定候选化合物),达到12μM测定化合物的终浓度和100μl总测定体积。然后在孔内加入细胞,在室温下温育60分钟。然后在孔内...