Mohd Athar

6 Questions 64 Answers 0 Followers

Questions related from Mohd Athar

How to determine the symmetry of the MOs in a DFT calculation?

For a given molecule, which has has four singlet excited states of symmetry (1 T1g, 1 T2g, 1 Gg, 1 Hg), I want to compare and compute MOs using GAUSSIAN package. I am not sure where to get orbital...

14 April 2021 1,482 2 View

Developing competitive inhibitor for the phosphosite (either for kinase ATP binding site or phosphate PTM) is possible?

I am trying to understand that without phosphomimics, will it be possible to design chemical compound that can displace phosphate (ATP or phosphopeptide) interaction. I looked into type1 kinase...

04 September 2020 1,185 0 View

First order and second order minimization method ?

Among the two classes of geometry optimization/minimization methods i.e., first order derivative (steepest descent and conjugate gradient) and second order derivatives (Newton-Raphson), Can anyone...

09 May 2017 2,279 2 View

How to calculate the thermodynamic parameters(deltaG, deltaH, deltaS) when one molecule is solvated from gas phase?

We know that the gibbs energy is an ensemble property (not a molecular property) so it depends on the state of the system(gas, liquid or solid). So, when a molecule is solvated in a solvent of low...

03 December 2016 8,216 1 View

How to give the input for oxidation state of the metal in Gaussian?

while optimizing host-guest complex in GAUSSIAN at any level, we have the option of only mentioning overall charge on the system not on a particular atom. In such case, if I want to represent the...

18 May 2016 8,846 7 View

How do I choose the ensemble for molecular dynamics of receptor-ligand complexes?

In Molecular Dynamics what are the parameters to think of before choosing ensemble like NPT, NVT and NVE? What these signifies?

28 August 2015 9,971 6 View