Hi Nick, This would probably be a better question for the CCPBioSim mailing list: ccpbio...@jiscmail.ac.uk
There are several free energy simulation methods including alchemical ones that may help with mutations. Perhaps some docking-based approaches may be useful too. Best wishes James ________________________________ From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> on behalf of Schnicker, Nicholas J <0000bdeb287ce9fd-dmarc-requ...@jiscmail.ac.uk> Sent: Tuesday, February 6, 2024 4:55 PM To: CCP4BB@JISCMAIL.AC.UK <CCP4BB@JISCMAIL.AC.UK> Subject: [ccp4bb] Calculation of energetics for many mutations Hi all, I'm looking for some suggestions for calculating energetics for an existing ligand bound protein structure. There are many mutations/combination of mutations within the ligand binding pocket that we'd like to make and then calculate energetics for all of them. Please let me know if you have suggestions for the best software to perform this in a high-throughputish manner? Thanks, Nick ________________________________ To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=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/
