thermostability.py 文件源码

def calculate_dill_dG(seq_len, temp):
    """Get free energy of unfolding (dG) using Dill method in units J/mol.

    Args:
        seq_len (int): Length of amino acid sequence
        temp (float): Temperature in degrees C

    Returns:
        float: Free energy of unfolding dG (J/mol)
    """
    Th = 373.5  # This quantity affects the up-and-down of the dG vs temperature curve (dG values)
    Ts = 385  # This quantity affects the left-and-right
    temp += 273.15

    dH = (4.0 * seq_len + 143) * 1000
    dS = 13.27 * seq_len + 448
    dCp = (0.049 * seq_len + 0.85) * 1000
    dG = dH + dCp * (temp - Th) - temp * dS - temp * dCp * math.log(float(temp) / Ts)

    return dG