Alexandre Pinto

2 Questions 4 Answers 0 Followers

Questions related from Alexandre Pinto

How to do NBO analysis for hydrogen bond strength correctly?

Hello, I'm studying a type of chemical structures with intramolecular hydrogen bonds using gaussian09. I optimized the geometry of the said structures with M062X 6-31+g(d), and they seem to...

15 January 2019 7,138 11 View

Which methods are adequate to calculate the interaction energy between a protein and a surface?

I'm interested in quantifying the energetic contribution of non-covalent interactions between two big interfaces (a protein adsorbed on graphene oxide) from MD simulations made in GROMACS. I'm...

01 January 1970 842 3 View