Mitradip Das

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Questions related from Mitradip Das

Which level of theory among B3LYP-D3 and MP2 is better for modelling hydrogen bonding (and other non-covalent) interactions?

I am trying to model systems with hydrogen bonding interactions of heavy in which the acceptor is an ion like chloride or bromide. Which level of theory, among B3LYP-D3 and MP2, will be better for...

24 May 2018 9,296 2 View

Which level of theory among B3LYP-D3 and MP2 is better for modelling hydrogen bonding (and other non-covalent) interactions?

I am trying to model systems with hydrogen bonding interactions of heavy in which the acceptor is an ion like chloride or bromide. Which level of theory, among B3LYP-D3 and MP2, will be better for...

24 May 2018 4,216 6 View

Which one is more-accurate method (when compared to experiments) to calculate free energy: MM-PB(GB)SA or Umbrella Sampling?

MM-PB(GB)SA and Umbrella Sampling (US) are both methods fro free energy calculations. However, for a ligand binding problem with (the surface of) a protein, which one is better, when compared to...

01 January 1970 6,701 7 View