රසායනික බන්ධන විවිධ පරිමාණ වලින් - Computational ව්යාපෘතියක් කරමු
Let's do a computational chemistry project using OpenMM (39:42)
How do chemists understand a chemical bond? Molecular orbital theory helps us understand this.
If you haven't watched the previous videos you can check it out here:
1. Quantum Vs Classical mechanics - https://youtu.be/EsRlDKCi2EM
2. What is a chemical bond? https://youtu.be/oERFHqewf_A
Many thanks to Dulitha Prasanna for joining the podcast to talk about Quantum Mechanics.
00:00 Mathematics of molecular orbital theory
03:39 Molecular orbital diagrams
05:09 Contribution of each orbitals
06:46 Intro to GAMESS (Practical example)
09:42 Input file (for Nitrogen)
18:30 Visualizing molecular orbitals
22:24 Our understanding of bonding
23:18 Calculations and output file
25:41 Anti-bonding orbitals
27:40 Benzene rings
29:02 Dipeptide hydrolysis
30:51 Computational range/length
33:31 Classical mechanics
36:31 Experiments Vs Simulations
39:06 Course-grained, mesoscale
39:42 OpenMM Python package
45:30 Interaction in solvent box
47:11 Using super computing clusters
49:43 Future projects (Fundraiser)