FMAPS(q): Calculating Structure Factors of Protein Solutions by Atomistic Modeling of Protein-Protein Interactions

Method at a Glance

FMAPS(q) is a code for calculating the structure factor, S(q), of a protein solution, by extending our fast Fourier transform-based modeling of atomistic protein-protein interactions (FMAP) approach. It takes the potential of mean force W(R) along the center-center distance of a pair of protein molecules and the protein diameter d as input. Both W(R) and d can be obtained from our FMAPB2 web server. Users can also download stand-alone versions of FMAPS(q) and FMAPB2 by clicking

registration to download software

The registration infomation will only be used for update notices and user statistics.

References:

S. Qin and H.-X. Zhou (2019), Calculation of Second Virial Coefficients of Atomistic Proteins Using Fast Fourier Transform, J Phys Chem B 123, 8203-8215.
S. Qin and H.-X. Zhou (2024), Calculating Structure Factors of Protein Solutions by Atomistic Modeling of Protein-Protein Interactions, bioRxiv

Prediction

Protein infomation

Output

diameter:

Molarity:

Volume fraction:

Data

1st column, q; 2nd column, S(q); 3nd column, ρ*(f^-f^_HS); 4th column, S_PY