Re: [ccp4bb] how to calculate the volume of a small molecule

2020-11-05 Thread Tan, Kemin 
Dear Vincent and Harry,

Thank you for your information and suggestion!

Kemin

On 11/5/20, 3:44 AM, "CCP4 bulletin board on behalf of Harry Powell - CCP4BB" 
 wrote:

Hi

If it’s just organic, use 18 Å^3 per non-hydrogen - e.g. glucose (C6H12O6) 
occupies around 12*18 ~= 216Å^3. Atoms like S and P add a little more, but for 
mental artihmetic and a quick estimate it doesn’t amount to a hill of beans.

H

> On 5 Nov 2020, at 09:25, vincent Chaptal  wrote:
> 
> Dear Kemin, 
> 
> I use VOIDOO from Upsala. 
> 
> Best
> Vincent
> 
> Le 04/11/2020 à 21:05, Tan, Kemin a écrit :
>> Dear all,
>>  
>> Is there a way to calculate or estimate the volume of a small molecule 
within CCP4 or with other programs?
>>  
>> Thanks,
>>  
>> Kemin 
>> 
>> To unsubscribe from the CCP4BB list, click the following link:
>> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1
>> 
> 
> -- 
> Vincent Chaptal, PhD
> Director of GdR APPICOM
> Drug Resistance and Membrane Proteins Lab
> 
> MMSB -UMR5086
> 7 passage du Vercors 
> 69007 LYON
> FRANCE
> +33 4 37 65 29 01
> http://www.appicom.cnrs.fr
> http://mmsb.cnrs.fr/en/
> 
> 
> To unsubscribe from the CCP4BB list, click the following link:
> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1
> 



To unsubscribe from the CCP4BB list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1

This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing 
list hosted by www.jiscmail.ac.uk, terms & conditions are available at 
https://www.jiscmail.ac.uk/policyandsecurity/




To unsubscribe from the CCP4BB list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1

This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list 
hosted by www.jiscmail.ac.uk, terms & conditions are available at 
https://www.jiscmail.ac.uk/policyandsecurity/

Re: [ccp4bb] how to calculate the volume of a small molecule

2020-11-05 Thread Harry Powell - CCP4BB 
Hi

If it’s just organic, use 18 Å^3 per non-hydrogen - e.g. glucose (C6H12O6) 
occupies around 12*18 ~= 216Å^3. Atoms like S and P add a little more, but for 
mental artihmetic and a quick estimate it doesn’t amount to a hill of beans.

H

> On 5 Nov 2020, at 09:25, vincent Chaptal  wrote:
> 
> Dear Kemin, 
> 
> I use VOIDOO from Upsala. 
> 
> Best
> Vincent
> 
> Le 04/11/2020 à 21:05, Tan, Kemin a écrit :
>> Dear all,
>>  
>> Is there a way to calculate or estimate the volume of a small molecule 
>> within CCP4 or with other programs?
>>  
>> Thanks,
>>  
>> Kemin 
>> 
>> To unsubscribe from the CCP4BB list, click the following link:
>> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1
>> 
> 
> -- 
> Vincent Chaptal, PhD
> Director of GdR APPICOM
> Drug Resistance and Membrane Proteins Lab
> 
> MMSB -UMR5086
> 7 passage du Vercors 
> 69007 LYON
> FRANCE
> +33 4 37 65 29 01
> http://www.appicom.cnrs.fr
> http://mmsb.cnrs.fr/en/
> 
> 
> To unsubscribe from the CCP4BB list, click the following link:
> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1
> 



To unsubscribe from the CCP4BB list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1

This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list 
hosted by www.jiscmail.ac.uk, terms & conditions are available at 
https://www.jiscmail.ac.uk/policyandsecurity/

Re: [ccp4bb] how to calculate the volume of a small molecule

2020-11-05 Thread vincent Chaptal 

Dear Kemin,

I use VOIDOO from Upsala.

Best
Vincent

Le 04/11/2020 à 21:05, Tan, Kemin a écrit :


Dear all,

Is there a way to calculate or estimate the volume of a small molecule 
within CCP4 or with other programs?


Thanks,

Kemin




To unsubscribe from the CCP4BB list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1 





--

Vincent Chaptal, PhD

Director of GdR APPICOM

Drug Resistance and Membrane Proteins Lab


MMSB -UMR5086

7 passage du Vercors

69007 LYON

FRANCE

+33 4 37 65 29 01

http://www.appicom.cnrs.fr

http://mmsb.cnrs.fr/en/





To unsubscribe from the CCP4BB list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1

This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list 
hosted by www.jiscmail.ac.uk, terms & conditions are available at 
https://www.jiscmail.ac.uk/policyandsecurity/

Re: [ccp4bb] how to calculate the volume of a small molecule

2020-11-04 Thread Tan, Kemin 
Dear all,

Is there a way to calculate or estimate the volume of a small molecule within 
CCP4 or with other programs?

Thanks,

Kemin



To unsubscribe from the CCP4BB list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB=1

This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list 
hosted by www.jiscmail.ac.uk, terms & conditions are available at 
https://www.jiscmail.ac.uk/policyandsecurity/