Joan Clark Nicolas

3 Questions 3 Answers 0 Followers

Questions related from Joan Clark Nicolas

Is there any free, open source, softweare available to convert Agilent GC-MS (*.D) files to ANDI/AIA or JCAMP-DX?

Dear all, I am trying to convert some large Agilent GC-MS files (*.D) to a standard format such as ANDI/AIA (*.CDF) or JCAMP-DX (*.JDX). I was wondering if any one knows a piece of software that...

20 February 2020 8,647 3 View

[SOLVED] How can I add ligand and cofactor topologies in GROMACS?

Dear users, I am trying to set up GROMACS 5.1 MD calculations for a protein-cofactor-ligand system. After generating the cofactor and ligand topologies with acpype, I add them to the *.top file of...

12 September 2015 2,331 5 View

Where can I find experimental binding free energy for protein-drug complexes with crystal structures?

Hello everyone! I am having some trouble compiling a dataset of protein-ligand binding free energies. I am looking for systems that have crystal structures, calorimetric (ITC) measures of the...

13 January 2015 2,691 2 View