Wentao Guo

Wentao Guo

She/Her/Hers

Less is more.

Scrapping google scholar

less than 1 minute read

Published:

A script for scapping google scholar using python.

Intro

The script requires the installation of beautifulsoup4, requests, and pandas. It is very easy to use and fast if you need to collect papers on google scholar of the topic of interest. The results will be writen into a csv or be processed as a dataframe as needed.

https://github.com/wtguo1997/scrapaper

The script is a byprduct from a homework of scrapping housing info from a dynamic website using R.

GROMACS-2-runMD

23 minute read

Published:

In this blog post, I will introduce my second study note on using GROMACS package – running protein MD. The purpose of this post is to provide a concise example of the key steps and functions involved in setting up and running MD simulations for proteins. For a more comprehensive guide, I highly recommend referring to the tutorials available at mdtutorials.

Quickguide on NMR calculation

11 minute read

Published:

This document introduces a fundamental workflow for performing NMR calculations on small organic molecules. It aims to help experimentalists or newcomers to computational chemistry quickly gain hands-on experience with NMR calculations. For a more detailed and comprehensive content, please refer to this chapter of computational NMR.

Polyrate&Gaussrate Helper

6 minute read

Published:

Polyrate and Gaussrate are powerful computational chemistry tools for studying reaction kinetics and transition states. This document serves as a guide for installing, setting up, and using these software packages on high-performance computing (HPC) platforms, specifically the XSEDE expanse platform.