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#1 2018-09-10 21:33:35

maziar
Member
Registered: 2018-08-22
Posts: 7

Total polar surface area from output of quantitative analysis of ESP

Hello,

I am wondering if Multiwfn could be used to calculate Quantum mechanical polar surface area (QMPSA) as described by Schaftenaar and Vlieg here: J Comput Aided Mol Des. 2012 Mar; 26(3): 311–318 doi:  10.1007/s10822-012-9557-y

In the output of Quantitative surface analysis (function 12), "Positive surface area" and "Negative surface area" always add up to "Overall surface area". Is this because Multiwfn considers the surface to be either positive or negative?

Is there a way to define a an apolar surface criteria (e.g. upper and lower limits of the electrostatic potential to be treated as polar) in Multiwfn so that the calculated positive and negative surface area values would more representative of polar surface area?


I would appreciate any comments on this.

Maz.

Last edited by maziar (2018-09-10 22:54:36)

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#2 2018-09-11 01:17:52

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 138
Website

Re: Total polar surface area from output of quantitative analysis of ESP

Dear maziar,

I didn't notice the QMPSA paper. Area of the surface with ESP in specific range can be easily obtained via Multiwfn using the option "9 Output surface area in specific value range of mapped function" in post-process menu of main function 12, the example in Section 4.12.1 of the manual utilized this feature to quantitatively discuss ESP distribution on vdW surface.

Tian

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#3 2018-09-14 01:07:02

maziar
Member
Registered: 2018-08-22
Posts: 7

Re: Total polar surface area from output of quantitative analysis of ESP

Dear Tian,

This works beautifully. Thanks very much.

Best wishes,

Maz.

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