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3d-densenet-chemshift

cool-walking

cspred

UCBShift is a program for predicting chemical shifts for backbone atoms and β-carbon of a protein in solution. It utilizes a machine learning module that makes predictions from features extracted from the 3D structures of the proteins.

cubedipole

A code to calculate the bond dipole moment.

dynamice

A generative-reinforcement model (RL-GRNN) to generate new IDP conformer ensembles biased towards experimental data.

h2combustion_al

h2combustion_data

DFT data for the hydrogen combustion reaction obtained at the level of wB97X-V/cc-pVTZ level. The data consists of energies and atomic force vectors of all 19 reaction channels involved in the combustion reaction. For reaction channel 6 two spin state calculations performed triplet and singlet states, named as 06a and 06b. Similarly, reaction channel 12 has two spin states doublet and quartet states assigned as d and q. Resultant minimum energy path for reaction 12 by choosing minimum energy between the two states is also provided with using name 12.

int2cart

Building more accurate protein structures from backbone torsion angles

ishiftml

Predicting CCSD(T)/CBS level chemical shieldings for H/C/N/O using wB97X-V/pcSseg-1 level DFT calculations

lp-pdbbind

m-x--h2o-6-8

mbucb-tinker

mcsce

Monte Carlo Side Chain Entropy package for generating side chain packing for fixed protein backbone

mlhessian-tsopt

newtonnet

A Newtonian message passing network for deep learning of interatomic potentials and forces

picontact

pseudopotential

ptm_sc

sidechainnet

An all-atom protein structure dataset for machine learning.

useful_scripts

x-eisd

X-EISD – Extended Experimental Inferential Structure Determination

x-eisdv2

Generalized, modular, and faster version of X-EISD: Extended Experimental Inferential Structure Determination