CoryKornowicz
CoryKornowicz
/ 2D-SCS-Testing.ipynb
Created
February 7, 2022 03:39
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CoryKornowicz
/ KdtodG.py
Last active
May 7, 2023 12:39
Kd to deltaG. For comparing Binding Affinity to expected calculated Kd
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| import math | |
| # deltaG = -RT*ln(Kd) | |
| def Kd_to_dG(Kd): | |
| Kd = float(Kd) | |
| # R T | |
| dG = -0.0019872036*298*math.log(Kd) | |
| print('{} Kcal/mol'.format(round(dG, 2))) | |
CoryKornowicz
/ neb.py
Created
March 30, 2022 21:23
— forked from rmcgibbo/neb.py
Nudged Elastic Band in Python
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| from __future__ import division | |
| import numpy as np | |
| import IPython as ip | |
| import matplotlib.pyplot as pp | |
| import warnings | |
| from collections import namedtuple | |
| import scipy.optimize | |
| #symbolic algebra | |
| import theano |